5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate

C246H307N21O60 — CID 165082846

IUPAC5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)C[C@@H](NC(C)=C1C(=O)CC(C)(C)CC1=O)C(=O)CCCCCC(CC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C(CC(=O)[C@H](Cc1ccc(CC(=O)OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)OCc1ccc(CC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)CC(=O)c2ccccc2)cc1)C(=O)CC(C)(C)C)C(C)OC(C)(C)C.C[C@@H](CC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)Cc1ccc(COC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@H](CCCNC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)CCCCCC(CC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(O)cc2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C134H172N8O25.C112H135N13O35/c1-83(68-111(144)93-37-24-22-25-38-93)124(156)142-67-35-46-109(142)114(147)73-88-52-54-90(55-53-88)81-162-120(153)65-63-104(115(148)78-129(4,5)6)140-127(159)139-103(85(3)164-130(7,8)9)62-64-118(151)137-105(126(158)161-21)45-34-66-135-119(152)77-108(136-84(2)122-116(149)79-134(19,20)80-117(122)150)110(143)47-27-23-26-40-95(125(157)167-133(16,17)18)75-112(145)106(72-91-56-59-92-36-28-29-39-94(92)70-91)138-123(155)96(69-86-57-60-97(61-58-86)165-131(10,11)12)76-113(146)107(71-87-48-50-89(51-49-87)74-121(154)166-132(13,14)15)141-128(160)163-82-102-100-43-32-30-41-98(100)99-42-31-33-44-101(99)102;1-66(50-91(128)73-13-4-2-5-14-73)104(144)125-41-11-18-88(125)94(131)55-69-20-22-70(23-21-69)65-160-101(141)39-35-84(110(155)156)120-112(159)119-83(109(153)154)34-37-95(132)115-82(108(151)152)17-10-40-114-97(134)61-87(118-103(143)77-56-78(106(147)148)58-79(57-77)107(149)150)90(127)19-7-3-6-16-75(105(145)146)59-92(129)86(54-71-24-29-72-12-8-9-15-74(72)52-71)117-102(142)76(51-67-27-32-81(126)33-28-67)60-93(130)85(53-68-25-30-80(113)31-26-68)116-96(133)38-36-89(111(157)158)124-48-46-122(63-99(137)138)44-42-121(62-98(135)136)43-45-123(47-49-124)64-100(139)140/h22,24-25,28-33,36-39,41-44,48-61,70,83,85,95-96,102-109,136H,23,26-27,34-35,40,45-47,62-69,71-82H2,1-21H3,(H,135,152)(H,137,151)(H,138,155)(H,141,160)(H2,139,140,159);2,4-5,8-9,12-15,20-33,52,56-58,66,75-76,82-89,126H,3,6-7,10-11,16-19,34-51,53-55,59-65,113H2,1H3,(H,114,134)(H,115,132)(H,116,133)(H,117,142)(H,118,143)(H,135,136)(H,137,138)(H,139,140)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H2,119,120,159)/t83-,85?,95?,96?,103-,104-,105+,106+,107-,108+,109-;66-,75?,76-,82+,83-,84-,85-,86+,87+,88-,89+/m00/s1
InChIKeyVKFDPAMDTJVJSG-NJRRHDFISA-N
MW4518.25 g/mol
LogP25.19
Rot. Bonds124

About 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate

5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate (PubChem CID 165082846) has the molecular formula C246H307N21O60 and a molecular weight of 4518.25 g/mol. Its IUPAC name is 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate.

Molecular Properties

Compound Name5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate
PubChem CID165082846
Molecular FormulaC246H307N21O60
Molecular Weight4518.25 g/mol
Exact Mass4515.16
IUPAC Name5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)C[C@@H](NC(C)=C1C(=O)CC(C)(C)CC1=O)C(=O)CCCCCC(CC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C(CC(=O)[C@H](Cc1ccc(CC(=O)OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)OCc1ccc(CC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)CC(=O)c2ccccc2)cc1)C(=O)CC(C)(C)C)C(C)OC(C)(C)C.C[C@@H](CC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)Cc1ccc(COC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@H](CCCNC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)CCCCCC(CC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(O)cc2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C134H172N8O25.C112H135N13O35/c1-83(68-111(144)93-37-24-22-25-38-93)124(156)142-67-35-46-109(142)114(147)73-88-52-54-90(55-53-88)81-162-120(153)65-63-104(115(148)78-129(4,5)6)140-127(159)139-103(85(3)164-130(7,8)9)62-64-118(151)137-105(126(158)161-21)45-34-66-135-119(152)77-108(136-84(2)122-116(149)79-134(19,20)80-117(122)150)110(143)47-27-23-26-40-95(125(157)167-133(16,17)18)75-112(145)106(72-91-56-59-92-36-28-29-39-94(92)70-91)138-123(155)96(69-86-57-60-97(61-58-86)165-131(10,11)12)76-113(146)107(71-87-48-50-89(51-49-87)74-121(154)166-132(13,14)15)141-128(160)163-82-102-100-43-32-30-41-98(100)99-42-31-33-44-101(99)102;1-66(50-91(128)73-13-4-2-5-14-73)104(144)125-41-11-18-88(125)94(131)55-69-20-22-70(23-21-69)65-160-101(141)39-35-84(110(155)156)120-112(159)119-83(109(153)154)34-37-95(132)115-82(108(151)152)17-10-40-114-97(134)61-87(118-103(143)77-56-78(106(147)148)58-79(57-77)107(149)150)90(127)19-7-3-6-16-75(105(145)146)59-92(129)86(54-71-24-29-72-12-8-9-15-74(72)52-71)117-102(142)76(51-67-27-32-81(126)33-28-67)60-93(130)85(53-68-25-30-80(113)31-26-68)116-96(133)38-36-89(111(157)158)124-48-46-122(63-99(137)138)44-42-121(62-98(135)136)43-45-123(47-49-124)64-100(139)140/h22,24-25,28-33,36-39,41-44,48-61,70,83,85,95-96,102-109,136H,23,26-27,34-35,40,45-47,62-69,71-82H2,1-21H3,(H,135,152)(H,137,151)(H,138,155)(H,141,160)(H2,139,140,159);2,4-5,8-9,12-15,20-33,52,56-58,66,75-76,82-89,126H,3,6-7,10-11,16-19,34-51,53-55,59-65,113H2,1H3,(H,114,134)(H,115,132)(H,116,133)(H,117,142)(H,118,143)(H,135,136)(H,137,138)(H,139,140)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H2,119,120,159)/t83-,85?,95?,96?,103-,104-,105+,106+,107-,108+,109-;66-,75?,76-,82+,83-,84-,85-,86+,87+,88-,89+/m00/s1
InChIKeyVKFDPAMDTJVJSG-NJRRHDFISA-N
XLogP25.19
TPSA1210.12 Ų
H-Bond Donors26
H-Bond Acceptors56
Rotatable Bonds124
Heavy Atoms327
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004518.25
LogP ≤ 525.19
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1056

Analyze 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate with MolForge

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Related Compounds

5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate
CID 165110256
5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate
CID 164957719
5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 165037960
5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 155139052
(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155139279
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588137
2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 160860100
ditert-butyl (2S)-2-[[6-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 156756777
prop-2-enyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11343802
benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate
CID 10350118
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid
CID 76853480
(2R,5S)-5-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxo-6-phenylhexanoic acid
CID 158609147

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate?
The IUPAC name of 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate (CID 165082846) is 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate.
What is the SMILES notation for 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate?
The canonical SMILES for 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate is COC(=O)[C@@H](CCCNC(=O)C[C@@H](NC(C)=C1C(=O)CC(C)(C)CC1=O)C(=O)CCCCCC(CC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C(CC(=O)[C@H](Cc1ccc(CC(=O)OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)OCc1ccc(CC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)CC(=O)c2ccccc2)cc1)C(=O)CC(C)(C)C)C(C)OC(C)(C)C.C[C@@H](CC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)Cc1ccc(COC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@H](CCCNC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)CCCCCC(CC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(O)cc2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate?
The InChIKey is VKFDPAMDTJVJSG-NJRRHDFISA-N. The full InChI is InChI=1S/C134H172N8O25.C112H135N13O35/c1-83(68-111(144)93-37-24-22-25-38-93)124(156)142-67-35-46-109(142)114(147)73-88-52-54-90(55-53-88)81-162-120(153)65-63-104(115(148)78-129(4,5)6)140-127(159)139-103(85(3)164-130(7,8)9)62-64-118(151)137-105(126(158)161-21)45-34-66-135-119(152)77-108(136-84(2)122-116(149)79-134(19,20)80-117(122)150)110(143)47-27-23-26-40-95(125(157)167-133(16,17)18)75-112(145)106(72-91-56-59-92-36-28-29-39-94(92)70-91)138-123(155)96(69-86-57-60-97(61-58-86)165-131(10,11)12)76-113(146)107(71-87-48-50-89(51-49-87)74-121(154)166-132(13,14)15)141-128(160)163-82-102-100-43-32-30-41-98(100)99-42-31-33-44-101(99)102;1-66(50-91(128)73-13-4-2-5-14-73)104(144)125-41-11-18-88(125)94(131)55-69-20-22-70(23-21-69)65-160-101(141)39-35-84(110(155)156)120-112(159)119-83(109(153)154)34-37-95(132)115-82(108(151)152)17-10-40-114-97(134)61-87(118-103(143)77-56-78(106(147)148)58-79(57-77)107(149)150)90(127)19-7-3-6-16-75(105(145)146)59-92(129)86(54-71-24-29-72-12-8-9-15-74(72)52-71)117-102(142)76(51-67-27-32-81(126)33-28-67)60-93(130)85(53-68-25-30-80(113)31-26-68)116-96(133)38-36-89(111(157)158)124-48-46-122(63-99(137)138)44-42-121(62-98(135)136)43-45-123(47-49-124)64-100(139)140/h22,24-25,28-33,36-39,41-44,48-61,70,83,85,95-96,102-109,136H,23,26-27,34-35,40,45-47,62-69,71-82H2,1-21H3,(H,135,152)(H,137,151)(H,138,155)(H,141,160)(H2,139,140,159);2,4-5,8-9,12-15,20-33,52,56-58,66,75-76,82-89,126H,3,6-7,10-11,16-19,34-51,53-55,59-65,113H2,1H3,(H,114,134)(H,115,132)(H,116,133)(H,117,142)(H,118,143)(H,135,136)(H,137,138)(H,139,140)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H2,119,120,159)/t83-,85?,95?,96?,103-,104-,105+,106+,107-,108+,109-;66-,75?,76-,82+,83-,84-,85-,86+,87+,88-,89+/m00/s1.
What are the key properties of 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate?
5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate has a molecular weight of 4518.25 g/mol, XLogP of 25.19, 124 rotatable bonds, 26 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate is sourced from PubChem (CID 165082846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).