[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C157H184N24O36S2 — CID 158413452

IUPAC[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=C1C[C@H]2C(O)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCN4C(=O)CC(SC)C4=O)C(C)C)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(C)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCN4C(=O)CC(SC)C4=O)C(C)C)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(OC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1
InChIInChI=1S/C79H92N12O18S.C78H92N12O18S/c1-45(2)57(37-56(93)21-26-106-28-29-107-27-22-80-69(96)20-24-89-71(98)39-67(110-10)78(89)104)73(99)81-48(5)64(94)33-50-13-15-51(16-14-50)44-109-79(105)91-60-38-66(47(4)31-58(60)75(101)90-40-46(3)30-63(90)77(91)103)108-25-11-12-70(97)83-68-43-87(9)72(84-68)65(95)34-52-32-61(85(7)41-52)74(100)82-55-36-62(86(8)42-55)76(102)88-23-19-54-35-53(49(6)92)17-18-59(54)88;1-45(2)56(37-54(91)21-26-105-28-29-106-27-22-79-68(94)20-24-88-70(96)39-66(109-10)77(88)102)72(97)80-48(5)63(92)33-49-13-15-50(16-14-49)44-108-78(103)90-59-38-65(47(4)31-57(59)74(99)89-40-46(3)30-62(89)76(90)101)107-25-11-12-69(95)82-67-43-86(8)71(83-67)64(93)34-51-32-60(84(6)41-51)73(98)81-53-36-61(85(7)42-53)75(100)87-23-19-52-35-55(104-9)17-18-58(52)87/h13-19,23,31-32,35-36,38,41-43,45,48,57,63,67,77,103H,3,11-12,20-22,24-30,33-34,37,39-40,44H2,1-2,4-10H3,(H,80,96)(H,81,99)(H,82,100)(H,83,97);13-19,23,31-32,35-36,38,41-43,45,48,56,62,66,76,101H,3,11-12,20-22,24-30,33-34,37,39-40,44H2,1-2,4-10H3,(H,79,94)(H,80,97)(H,81,98)(H,82,95)/t48-,57-,63-,67?,77?;48-,56-,62-,66?,76?/m00/s1
InChIKeyGZPACCBPWLGIGH-NKNJDWNKSA-N
MW3047.46 g/mol
LogP14.29
Rot. Bonds72

About [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158413452) has the molecular formula C157H184N24O36S2 and a molecular weight of 3047.46 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID158413452
Molecular FormulaC157H184N24O36S2
Molecular Weight3047.46 g/mol
Exact Mass3045.27
IUPAC Name[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=C1C[C@H]2C(O)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCN4C(=O)CC(SC)C4=O)C(C)C)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(C)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCN4C(=O)CC(SC)C4=O)C(C)C)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(OC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1
InChIInChI=1S/C79H92N12O18S.C78H92N12O18S/c1-45(2)57(37-56(93)21-26-106-28-29-107-27-22-80-69(96)20-24-89-71(98)39-67(110-10)78(89)104)73(99)81-48(5)64(94)33-50-13-15-51(16-14-50)44-109-79(105)91-60-38-66(47(4)31-58(60)75(101)90-40-46(3)30-63(90)77(91)103)108-25-11-12-70(97)83-68-43-87(9)72(84-68)65(95)34-52-32-61(85(7)41-52)74(100)82-55-36-62(86(8)42-55)76(102)88-23-19-54-35-53(49(6)92)17-18-59(54)88;1-45(2)56(37-54(91)21-26-105-28-29-106-27-22-79-68(94)20-24-88-70(96)39-66(109-10)77(88)102)72(97)80-48(5)63(92)33-49-13-15-50(16-14-49)44-108-78(103)90-59-38-65(47(4)31-57(59)74(99)89-40-46(3)30-62(89)76(90)101)107-25-11-12-69(95)82-67-43-86(8)71(83-67)64(93)34-51-32-60(84(6)41-51)73(98)81-53-36-61(85(7)42-53)75(100)87-23-19-52-35-55(104-9)17-18-58(52)87/h13-19,23,31-32,35-36,38,41-43,45,48,57,63,67,77,103H,3,11-12,20-22,24-30,33-34,37,39-40,44H2,1-2,4-10H3,(H,80,96)(H,81,99)(H,82,100)(H,83,97);13-19,23,31-32,35-36,38,41-43,45,48,56,62,66,76,101H,3,11-12,20-22,24-30,33-34,37,39-40,44H2,1-2,4-10H3,(H,79,94)(H,80,97)(H,81,98)(H,82,95)/t48-,57-,63-,67?,77?;48-,56-,62-,66?,76?/m00/s1
InChIKeyGZPACCBPWLGIGH-NKNJDWNKSA-N
XLogP14.29
TPSA731.18 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds72
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003047.46
LogP ≤ 514.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

methyl 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indole-5-carboxylate
CID 132143236
5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 162672556
prop-2-enyl (6S,6aS)-3-[5-[4-[[4-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58945276
3-[2-[3-[5-[3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-[[2-(dimethylamino)acetyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-benzofuran-2-carbonyl]-5-hydroxy-1-(iodomethyl)-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-5-hydroxy-1-(iodomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrobenzo[e]indole-8-carboxamide
CID 89202684
[(1S)-1-ethyl-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(6-ethyl-4-methyloctan-4-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 124193072
[(1S)-1-ethyl-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dimethylhexan-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 124193228
[(1S)-1-ethyl-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 124196422
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[2-[[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 132143228
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 132143263
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[2-[[5-[[5-(5-methoxycarbonylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 132143279
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-2-[[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 132162898
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[[5-[[5-[hydroxy-(5-methylsulfanylindol-1-yl)methyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 132162899

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 158413452) is [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCN4C(=O)CC(SC)C4=O)C(C)C)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(C)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCN4C(=O)CC(SC)C4=O)C(C)C)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(OC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.
What is the InChIKey of [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is GZPACCBPWLGIGH-NKNJDWNKSA-N. The full InChI is InChI=1S/C79H92N12O18S.C78H92N12O18S/c1-45(2)57(37-56(93)21-26-106-28-29-107-27-22-80-69(96)20-24-89-71(98)39-67(110-10)78(89)104)73(99)81-48(5)64(94)33-50-13-15-51(16-14-50)44-109-79(105)91-60-38-66(47(4)31-58(60)75(101)90-40-46(3)30-63(90)77(91)103)108-25-11-12-70(97)83-68-43-87(9)72(84-68)65(95)34-52-32-61(85(7)41-52)74(100)82-55-36-62(86(8)42-55)76(102)88-23-19-54-35-53(49(6)92)17-18-59(54)88;1-45(2)56(37-54(91)21-26-105-28-29-106-27-22-79-68(94)20-24-88-70(96)39-66(109-10)77(88)102)72(97)80-48(5)63(92)33-49-13-15-50(16-14-49)44-108-78(103)90-59-38-65(47(4)31-57(59)74(99)89-40-46(3)30-62(89)76(90)101)107-25-11-12-69(95)82-67-43-86(8)71(83-67)64(93)34-51-32-60(84(6)41-51)73(98)81-53-36-61(85(7)42-53)75(100)87-23-19-52-35-55(104-9)17-18-58(52)87/h13-19,23,31-32,35-36,38,41-43,45,48,57,63,67,77,103H,3,11-12,20-22,24-30,33-34,37,39-40,44H2,1-2,4-10H3,(H,80,96)(H,81,99)(H,82,100)(H,83,97);13-19,23,31-32,35-36,38,41-43,45,48,56,62,66,76,101H,3,11-12,20-22,24-30,33-34,37,39-40,44H2,1-2,4-10H3,(H,79,94)(H,80,97)(H,81,98)(H,82,95)/t48-,57-,63-,67?,77?;48-,56-,62-,66?,76?/m00/s1.
What are the key properties of [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 3047.46 g/mol, XLogP of 14.29, 72 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[4-[[2-[2-[5-[[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-6-hydroxy-3-[4-[[2-[2-[5-[[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158413452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).