2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C333H474Br8N36O96S — CID 164961307

IUPAC2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(=O)CCOCCOCCCC(=O)c2ccc3nc(CBr)c(CBr)nc3c2)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(=O)CCOCCOCCCC(=O)c2ccc3nc(CBr)c(CBr)nc3c2)cc1)C(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCCC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)CCOCCOCCNC(=O)c1ccc2nc(CBr)c(CBr)nc2c1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1csc(CN(C)C(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)CCOCCOCCNC(=O)c2ccc4nc(CBr)c(CBr)nc4c2)n1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C102H161Br2N11O27.C102H162Br2N8O28.C65H75Br2N9O20S.C64H76Br2N8O21/c1-13-76(6)97(93(126-11)69-95(120)115-35-19-24-90(115)98(127-12)77(7)99(121)109-83(72-107-112-105)65-78-21-15-14-16-22-78)113(8)101(123)85(74(2)3)68-92(118)96(75(4)5)114(9)102(124)142-73-79-26-29-82(30-27-79)108-100(122)81(66-84(116)32-37-129-42-41-128-36-20-25-91(117)80-28-31-86-87(67-80)111-89(71-104)88(70-103)110-86)23-17-18-34-106-94(119)33-38-130-43-44-132-47-48-134-51-52-136-55-56-138-59-60-140-63-64-141-62-61-139-58-57-137-54-53-135-50-49-133-46-45-131-40-39-125-10;1-14-75(6)96(92(124-12)69-94(117)112-36-20-25-89(112)98(125-13)76(7)99(119)106-77(8)97(118)79-22-16-15-17-23-79)110(9)101(121)84(73(2)3)68-91(115)95(74(4)5)111(10)102(122)140-72-78-27-30-82(31-28-78)107-100(120)81(66-83(113)33-38-127-43-42-126-37-21-26-90(114)80-29-32-85-86(67-80)109-88(71-104)87(70-103)108-85)24-18-19-35-105-93(116)34-39-128-44-45-130-48-49-132-52-53-134-56-57-136-60-61-138-64-65-139-63-62-137-59-58-135-55-54-133-51-50-131-47-46-129-41-40-123-11;1-33-61-43(76-16-19-93-64(90-4)63(76)96-61)23-52(94-33)95-45-25-65(88,24-38-54(45)60(86)56-55(58(38)84)57(83)37-6-5-7-44(89-3)53(37)59(56)85)46-32-97-50(74-46)31-75(2)51(82)30-71-48(80)13-10-35(77)28-69-47(79)12-9-36(78)29-70-49(81)14-17-91-20-21-92-18-15-68-62(87)34-8-11-39-40(22-34)73-42(27-67)41(26-66)72-39;1-33-59-44(74-18-21-92-62(89-3)61(74)95-59)25-50(93-33)94-46-27-64(87,26-39-52(46)58(84)54-53(56(39)82)55(81)38-7-4-8-45(88-2)51(38)57(54)83)63(86)68-16-5-6-35(75)30-69-47(78)13-10-36(76)31-70-48(79)14-11-37(77)32-71-49(80)15-19-90-22-23-91-20-17-67-60(85)34-9-12-40-41(24-34)73-43(29-66)42(28-65)72-40/h14-16,21-22,26-31,67,74-77,81,83,85,90,93,96-98H,13,17-20,23-25,32-66,68-73H2,1-12H3,(H,106,119)(H,108,122)(H,109,121);15-17,22-23,27-32,67,73-77,81,84,89,92,95-98,118H,14,18-21,24-26,33-66,68-72H2,1-13H3,(H,105,116)(H,106,119)(H,107,120);5-8,11,22,32-33,43,45,52,61,63-64,84,86,88H,9-10,12-21,23-31H2,1-4H3,(H,68,87)(H,69,79)(H,70,81)(H,71,80);4,7-9,12,24,33,44,46,50,59,61-62,82,84,87H,5-6,10-11,13-23,25-32H2,1-3H3,(H,67,85)(H,68,86)(H,69,78)(H,70,79)(H,71,80)/t76-,77+,81+,83-,85-,90-,93+,96-,97-,98+;75-,76+,77+,81+,84-,89-,92+,95-,96-,97+,98+;33-,43-,45-,52-,61+,63+,64-,65-;33-,44-,46-,50-,59+,61+,62-,64-/m0000/s1
InChIKeyBWMWNFLVNKTALB-KARKIQCVSA-N
MW7188.91 g/mol
LogP29.45
Rot. Bonds234

About 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 164961307) has the molecular formula C333H474Br8N36O96S and a molecular weight of 7188.91 g/mol. Its IUPAC name is 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
PubChem CID164961307
Molecular FormulaC333H474Br8N36O96S
Molecular Weight7188.91 g/mol
Exact Mass7176.65
IUPAC Name2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(=O)CCOCCOCCCC(=O)c2ccc3nc(CBr)c(CBr)nc3c2)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(=O)CCOCCOCCCC(=O)c2ccc3nc(CBr)c(CBr)nc3c2)cc1)C(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCCC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)CCOCCOCCNC(=O)c1ccc2nc(CBr)c(CBr)nc2c1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1csc(CN(C)C(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)CCOCCOCCNC(=O)c2ccc4nc(CBr)c(CBr)nc4c2)n1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C102H161Br2N11O27.C102H162Br2N8O28.C65H75Br2N9O20S.C64H76Br2N8O21/c1-13-76(6)97(93(126-11)69-95(120)115-35-19-24-90(115)98(127-12)77(7)99(121)109-83(72-107-112-105)65-78-21-15-14-16-22-78)113(8)101(123)85(74(2)3)68-92(118)96(75(4)5)114(9)102(124)142-73-79-26-29-82(30-27-79)108-100(122)81(66-84(116)32-37-129-42-41-128-36-20-25-91(117)80-28-31-86-87(67-80)111-89(71-104)88(70-103)110-86)23-17-18-34-106-94(119)33-38-130-43-44-132-47-48-134-51-52-136-55-56-138-59-60-140-63-64-141-62-61-139-58-57-137-54-53-135-50-49-133-46-45-131-40-39-125-10;1-14-75(6)96(92(124-12)69-94(117)112-36-20-25-89(112)98(125-13)76(7)99(119)106-77(8)97(118)79-22-16-15-17-23-79)110(9)101(121)84(73(2)3)68-91(115)95(74(4)5)111(10)102(122)140-72-78-27-30-82(31-28-78)107-100(120)81(66-83(113)33-38-127-43-42-126-37-21-26-90(114)80-29-32-85-86(67-80)109-88(71-104)87(70-103)108-85)24-18-19-35-105-93(116)34-39-128-44-45-130-48-49-132-52-53-134-56-57-136-60-61-138-64-65-139-63-62-137-59-58-135-55-54-133-51-50-131-47-46-129-41-40-123-11;1-33-61-43(76-16-19-93-64(90-4)63(76)96-61)23-52(94-33)95-45-25-65(88,24-38-54(45)60(86)56-55(58(38)84)57(83)37-6-5-7-44(89-3)53(37)59(56)85)46-32-97-50(74-46)31-75(2)51(82)30-71-48(80)13-10-35(77)28-69-47(79)12-9-36(78)29-70-49(81)14-17-91-20-21-92-18-15-68-62(87)34-8-11-39-40(22-34)73-42(27-67)41(26-66)72-39;1-33-59-44(74-18-21-92-62(89-3)61(74)95-59)25-50(93-33)94-46-27-64(87,26-39-52(46)58(84)54-53(56(39)82)55(81)38-7-4-8-45(88-2)51(38)57(54)83)63(86)68-16-5-6-35(75)30-69-47(78)13-10-36(76)31-70-48(79)14-11-37(77)32-71-49(80)15-19-90-22-23-91-20-17-67-60(85)34-9-12-40-41(24-34)73-43(29-66)42(28-65)72-40/h14-16,21-22,26-31,67,74-77,81,83,85,90,93,96-98H,13,17-20,23-25,32-66,68-73H2,1-12H3,(H,106,119)(H,108,122)(H,109,121);15-17,22-23,27-32,67,73-77,81,84,89,92,95-98,118H,14,18-21,24-26,33-66,68-72H2,1-13H3,(H,105,116)(H,106,119)(H,107,120);5-8,11,22,32-33,43,45,52,61,63-64,84,86,88H,9-10,12-21,23-31H2,1-4H3,(H,68,87)(H,69,79)(H,70,81)(H,71,80);4,7-9,12,24,33,44,46,50,59,61-62,82,84,87H,5-6,10-11,13-23,25-32H2,1-3H3,(H,67,85)(H,68,86)(H,69,78)(H,70,79)(H,71,80)/t76-,77+,81+,83-,85-,90-,93+,96-,97-,98+;75-,76+,77+,81+,84-,89-,92+,95-,96-,97+,98+;33-,43-,45-,52-,61+,63+,64-,65-;33-,44-,46-,50-,59+,61+,62-,64-/m0000/s1
InChIKeyBWMWNFLVNKTALB-KARKIQCVSA-N
XLogP29.45
TPSA1627.54 Ų
H-Bond Donors22
H-Bond Acceptors109
Rotatable Bonds234
Heavy Atoms474
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007188.91
LogP ≤ 529.45
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 10109

Analyze 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
CID 167003969
[4-[[(2R)-7-[4,5-bis(bromomethyl)triazol-1-yl]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158149444
[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-hydroxybutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159304857
N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
CID 166876264
[4-[[(2S)-2-amino-6-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 160878858
[4-[[(2S)-2-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159029716
[4-[[(2S)-2-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 166876272
2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
CID 138496731
(2S,4S)-N-[4-[2-[2-[2-[4-[2,3-bis(methylsulfanylmethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-N-[2-oxo-4-[2-[2-[2-[3-oxo-3-(4-propanoylpiperidin-1-yl)propoxy]ethoxy]ethoxy]ethoxy]butyl]-3,4-dihydro-1H-tetracene-2-carboxamide;(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide
CID 159893877
1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid
CID 157056240
(2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide
CID 145134464
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethyl]carbamate
CID 162703075

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
The IUPAC name of 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 164961307) is 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.
What is the SMILES notation for 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
The canonical SMILES for 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(=O)CCOCCOCCCC(=O)c2ccc3nc(CBr)c(CBr)nc3c2)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(=O)CCOCCOCCCC(=O)c2ccc3nc(CBr)c(CBr)nc3c2)cc1)C(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCCC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)CCOCCOCCNC(=O)c1ccc2nc(CBr)c(CBr)nc2c1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1csc(CN(C)C(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)CCOCCOCCNC(=O)c2ccc4nc(CBr)c(CBr)nc4c2)n1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.
What is the InChIKey of 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
The InChIKey is BWMWNFLVNKTALB-KARKIQCVSA-N. The full InChI is InChI=1S/C102H161Br2N11O27.C102H162Br2N8O28.C65H75Br2N9O20S.C64H76Br2N8O21/c1-13-76(6)97(93(126-11)69-95(120)115-35-19-24-90(115)98(127-12)77(7)99(121)109-83(72-107-112-105)65-78-21-15-14-16-22-78)113(8)101(123)85(74(2)3)68-92(118)96(75(4)5)114(9)102(124)142-73-79-26-29-82(30-27-79)108-100(122)81(66-84(116)32-37-129-42-41-128-36-20-25-91(117)80-28-31-86-87(67-80)111-89(71-104)88(70-103)110-86)23-17-18-34-106-94(119)33-38-130-43-44-132-47-48-134-51-52-136-55-56-138-59-60-140-63-64-141-62-61-139-58-57-137-54-53-135-50-49-133-46-45-131-40-39-125-10;1-14-75(6)96(92(124-12)69-94(117)112-36-20-25-89(112)98(125-13)76(7)99(119)106-77(8)97(118)79-22-16-15-17-23-79)110(9)101(121)84(73(2)3)68-91(115)95(74(4)5)111(10)102(122)140-72-78-27-30-82(31-28-78)107-100(120)81(66-83(113)33-38-127-43-42-126-37-21-26-90(114)80-29-32-85-86(67-80)109-88(71-104)87(70-103)108-85)24-18-19-35-105-93(116)34-39-128-44-45-130-48-49-132-52-53-134-56-57-136-60-61-138-64-65-139-63-62-137-59-58-135-55-54-133-51-50-131-47-46-129-41-40-123-11;1-33-61-43(76-16-19-93-64(90-4)63(76)96-61)23-52(94-33)95-45-25-65(88,24-38-54(45)60(86)56-55(58(38)84)57(83)37-6-5-7-44(89-3)53(37)59(56)85)46-32-97-50(74-46)31-75(2)51(82)30-71-48(80)13-10-35(77)28-69-47(79)12-9-36(78)29-70-49(81)14-17-91-20-21-92-18-15-68-62(87)34-8-11-39-40(22-34)73-42(27-67)41(26-66)72-39;1-33-59-44(74-18-21-92-62(89-3)61(74)95-59)25-50(93-33)94-46-27-64(87,26-39-52(46)58(84)54-53(56(39)82)55(81)38-7-4-8-45(88-2)51(38)57(54)83)63(86)68-16-5-6-35(75)30-69-47(78)13-10-36(76)31-70-48(79)14-11-37(77)32-71-49(80)15-19-90-22-23-91-20-17-67-60(85)34-9-12-40-41(24-34)73-43(29-66)42(28-65)72-40/h14-16,21-22,26-31,67,74-77,81,83,85,90,93,96-98H,13,17-20,23-25,32-66,68-73H2,1-12H3,(H,106,119)(H,108,122)(H,109,121);15-17,22-23,27-32,67,73-77,81,84,89,92,95-98,118H,14,18-21,24-26,33-66,68-72H2,1-13H3,(H,105,116)(H,106,119)(H,107,120);5-8,11,22,32-33,43,45,52,61,63-64,84,86,88H,9-10,12-21,23-31H2,1-4H3,(H,68,87)(H,69,79)(H,70,81)(H,71,80);4,7-9,12,24,33,44,46,50,59,61-62,82,84,87H,5-6,10-11,13-23,25-32H2,1-3H3,(H,67,85)(H,68,86)(H,69,78)(H,70,79)(H,71,80)/t76-,77+,81+,83-,85-,90-,93+,96-,97-,98+;75-,76+,77+,81+,84-,89-,92+,95-,96-,97+,98+;33-,43-,45-,52-,61+,63+,64-,65-;33-,44-,46-,50-,59+,61+,62-,64-/m0000/s1.
What are the key properties of 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?
2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 7188.91 g/mol, XLogP of 29.45, 234 rotatable bonds, 22 hydrogen bond donors, and 109 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[2,5-dioxo-5-[[2-oxo-5-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]pentyl]amino]pentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;2,3-bis(bromomethyl)-N-[2-[2-[3-[[5-[[5-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl]quinoxaline-6-carboxamide;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R)-6-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 164961307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).