[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

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 CID: 158413452
• Molecular Formula: C₁₅₇H₁₈₄N₂₄O₃₆S₂
• Molecular Weight: 3047.46 g/mol
• Exact Mass: 3045.27
• 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
• SMILES: 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
• InChI: 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
• InChIKey: GZPACCBPWLGIGH-NKNJDWNKSA-N
• XLogP: 14.29
• TPSA: 731.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 48
• Rotatable Bonds: 72
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3047.46
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	48

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'}

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).

Sources

• PubChem CID 158413452 — identifiers, structure, computed properties (public domain)

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