tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid

C269H380N36O51 — CID 158021539

IUPACtert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C(C(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C)N1.CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(OC(C)(C)C)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C2N[C@@H](C[C@H]2OC(C)(C)C)C(=O)C[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N1C
InChIInChI=1S/C135H190N18O25.C134H190N18O26/c1-29-31-57-105-119(163)143-98(72-83(5)6)116(160)136-68-47-46-62-110(155)139-99(73-85-63-65-92(66-64-85)173-129(8,9)10)121(165)148(26)84(7)114(158)144-101(78-111(156)147-135(89-49-36-33-37-50-89,90-51-38-34-39-52-90)91-53-40-35-41-54-91)123(167)151-70-48-61-106(151)120(164)146-102(79-138-126(170)176-132(17,18)19)118(162)142-97(71-82(3)4)113(157)112-109(174-130(11,12)13)77-96(140-112)108(154)76-86(74-87-80-152(127(171)177-133(20,21)22)103-59-44-42-55-93(87)103)115(159)141-95(67-69-137-125(169)175-131(14,15)16)117(161)145-100(122(166)150(28)107(58-32-30-2)124(168)149(105)27)75-88-81-153(128(172)178-134(23,24)25)104-60-45-43-56-94(88)104;1-29-31-57-104(118(162)143-96(74-83(5)6)114(158)135-69-47-46-62-108(153)139-99(75-85-63-65-91(66-64-85)173-128(8,9)10)119(163)147(26)84(7)113(157)144-101(121(165)150-72-48-61-106(150)123(167)168)79-110(155)146-134(88-49-36-33-37-50-88,89-51-38-34-39-52-89)90-53-40-35-41-54-90)148(27)122(166)105(58-32-30-2)149(28)120(164)100(77-87-81-152(127(172)178-133(23,24)25)103-60-45-43-56-93(87)103)145-115(159)94(67-70-136-124(169)175-130(14,15)16)141-116(160)97(76-86-80-151(126(171)177-132(20,21)22)102-59-44-42-55-92(86)102)142-117(161)98-78-107(174-129(11,12)13)111(140-98)112(156)95(73-82(3)4)138-109(154)68-71-137-125(170)176-131(17,18)19/h33-45,49-56,59-60,63-66,80-84,86,95-102,105-107,109,112,140H,29-32,46-48,57-58,61-62,67-79H2,1-28H3,(H,136,160)(H,137,169)(H,138,170)(H,139,155)(H,141,159)(H,142,162)(H,143,163)(H,144,158)(H,145,161)(H,146,164)(H,147,156);33-45,49-56,59-60,63-66,80-84,94-101,104-107,111,140H,29-32,46-48,57-58,61-62,67-79H2,1-28H3,(H,135,158)(H,136,169)(H,137,170)(H,138,154)(H,139,153)(H,141,160)(H,142,161)(H,143,162)(H,144,157)(H,145,159)(H,146,155)(H,167,168)/t84-,86+,95-,96-,97-,98-,99-,100-,101-,102-,105-,106-,107-,109+,112?;84-,94-,95-,96-,97-,98-,99-,100-,101-,104-,105-,106-,107+,111?/m00/s1
InChIKeyFGCUIUGPQOCUDX-INIZPGLTSA-N
MW4934.20 g/mol
LogP29.93
Rot. Bonds87

About tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid

tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 158021539) has the molecular formula C269H380N36O51 and a molecular weight of 4934.20 g/mol. Its IUPAC name is tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID158021539
Molecular FormulaC269H380N36O51
Molecular Weight4934.20 g/mol
Exact Mass4930.82
IUPAC Nametert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C(C(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C)N1.CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(OC(C)(C)C)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C2N[C@@H](C[C@H]2OC(C)(C)C)C(=O)C[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N1C
InChIInChI=1S/C135H190N18O25.C134H190N18O26/c1-29-31-57-105-119(163)143-98(72-83(5)6)116(160)136-68-47-46-62-110(155)139-99(73-85-63-65-92(66-64-85)173-129(8,9)10)121(165)148(26)84(7)114(158)144-101(78-111(156)147-135(89-49-36-33-37-50-89,90-51-38-34-39-52-90)91-53-40-35-41-54-91)123(167)151-70-48-61-106(151)120(164)146-102(79-138-126(170)176-132(17,18)19)118(162)142-97(71-82(3)4)113(157)112-109(174-130(11,12)13)77-96(140-112)108(154)76-86(74-87-80-152(127(171)177-133(20,21)22)103-59-44-42-55-93(87)103)115(159)141-95(67-69-137-125(169)175-131(14,15)16)117(161)145-100(122(166)150(28)107(58-32-30-2)124(168)149(105)27)75-88-81-153(128(172)178-134(23,24)25)104-60-45-43-56-94(88)104;1-29-31-57-104(118(162)143-96(74-83(5)6)114(158)135-69-47-46-62-108(153)139-99(75-85-63-65-91(66-64-85)173-128(8,9)10)119(163)147(26)84(7)113(157)144-101(121(165)150-72-48-61-106(150)123(167)168)79-110(155)146-134(88-49-36-33-37-50-88,89-51-38-34-39-52-89)90-53-40-35-41-54-90)148(27)122(166)105(58-32-30-2)149(28)120(164)100(77-87-81-152(127(172)178-133(23,24)25)103-60-45-43-56-93(87)103)145-115(159)94(67-70-136-124(169)175-130(14,15)16)141-116(160)97(76-86-80-151(126(171)177-132(20,21)22)102-59-44-42-55-92(86)102)142-117(161)98-78-107(174-129(11,12)13)111(140-98)112(156)95(73-82(3)4)138-109(154)68-71-137-125(170)176-131(17,18)19/h33-45,49-56,59-60,63-66,80-84,86,95-102,105-107,109,112,140H,29-32,46-48,57-58,61-62,67-79H2,1-28H3,(H,136,160)(H,137,169)(H,138,170)(H,139,155)(H,141,159)(H,142,162)(H,143,163)(H,144,158)(H,145,161)(H,146,164)(H,147,156);33-45,49-56,59-60,63-66,80-84,94-101,104-107,111,140H,29-32,46-48,57-58,61-62,67-79H2,1-28H3,(H,135,158)(H,136,169)(H,137,170)(H,138,154)(H,139,153)(H,141,160)(H,142,161)(H,143,162)(H,144,157)(H,145,159)(H,146,155)(H,167,168)/t84-,86+,95-,96-,97-,98-,99-,100-,101-,102-,105-,106-,107-,109+,112?;84-,94-,95-,96-,97-,98-,99-,100-,101-,104-,105-,106-,107+,111?/m00/s1
InChIKeyFGCUIUGPQOCUDX-INIZPGLTSA-N
XLogP29.93
TPSA1114.01 Ų
H-Bond Donors25
H-Bond Acceptors56
Rotatable Bonds87
Heavy Atoms356
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004934.20
LogP ≤ 529.93
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1056

Analyze tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate
CID 121279800
2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid
CID 121278791
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]amino]acetic acid
CID 121278745
(2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid
CID 149330614
2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid
CID 158098838
18-[[(1S)-5-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 154593991
18-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
CID 146527974
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)-5-methoxyindazol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 147005445
18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
CID 158572302
16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid
CID 154594015
13-[[2-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]tridecanoic acid
CID 121336764
14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 134380543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid (CID 158021539) is tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid is CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C(C(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C)N1.CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(OC(C)(C)C)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C2N[C@@H](C[C@H]2OC(C)(C)C)C(=O)C[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N1C.
What is the InChIKey of tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FGCUIUGPQOCUDX-INIZPGLTSA-N. The full InChI is InChI=1S/C135H190N18O25.C134H190N18O26/c1-29-31-57-105-119(163)143-98(72-83(5)6)116(160)136-68-47-46-62-110(155)139-99(73-85-63-65-92(66-64-85)173-129(8,9)10)121(165)148(26)84(7)114(158)144-101(78-111(156)147-135(89-49-36-33-37-50-89,90-51-38-34-39-52-90)91-53-40-35-41-54-91)123(167)151-70-48-61-106(151)120(164)146-102(79-138-126(170)176-132(17,18)19)118(162)142-97(71-82(3)4)113(157)112-109(174-130(11,12)13)77-96(140-112)108(154)76-86(74-87-80-152(127(171)177-133(20,21)22)103-59-44-42-55-93(87)103)115(159)141-95(67-69-137-125(169)175-131(14,15)16)117(161)145-100(122(166)150(28)107(58-32-30-2)124(168)149(105)27)75-88-81-153(128(172)178-134(23,24)25)104-60-45-43-56-94(88)104;1-29-31-57-104(118(162)143-96(74-83(5)6)114(158)135-69-47-46-62-108(153)139-99(75-85-63-65-91(66-64-85)173-128(8,9)10)119(163)147(26)84(7)113(157)144-101(121(165)150-72-48-61-106(150)123(167)168)79-110(155)146-134(88-49-36-33-37-50-88,89-51-38-34-39-52-89)90-53-40-35-41-54-90)148(27)122(166)105(58-32-30-2)149(28)120(164)100(77-87-81-152(127(172)178-133(23,24)25)103-60-45-43-56-93(87)103)145-115(159)94(67-70-136-124(169)175-130(14,15)16)141-116(160)97(76-86-80-151(126(171)177-132(20,21)22)102-59-44-42-55-92(86)102)142-117(161)98-78-107(174-129(11,12)13)111(140-98)112(156)95(73-82(3)4)138-109(154)68-71-137-125(170)176-131(17,18)19/h33-45,49-56,59-60,63-66,80-84,86,95-102,105-107,109,112,140H,29-32,46-48,57-58,61-62,67-79H2,1-28H3,(H,136,160)(H,137,169)(H,138,170)(H,139,155)(H,141,159)(H,142,162)(H,143,163)(H,144,158)(H,145,161)(H,146,164)(H,147,156);33-45,49-56,59-60,63-66,80-84,94-101,104-107,111,140H,29-32,46-48,57-58,61-62,67-79H2,1-28H3,(H,135,158)(H,136,169)(H,137,170)(H,138,154)(H,139,153)(H,141,160)(H,142,161)(H,143,162)(H,144,157)(H,145,159)(H,146,155)(H,167,168)/t84-,86+,95-,96-,97-,98-,99-,100-,101-,102-,105-,106-,107-,109+,112?;84-,94-,95-,96-,97-,98-,99-,100-,101-,104-,105-,106-,107+,111?/m00/s1.
What are the key properties of tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid?
tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 4934.20 g/mol, XLogP of 29.93, 87 rotatable bonds, 25 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45R,48S,50R)-33,36-dibutyl-18,19,34,37-tetramethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,28,31,34,37,40,43,51-tridecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate;(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[5-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-5-[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158021539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).