[4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C78H89N11O17S — CID 167644194

About [4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 167644194) has the molecular formula C78H89N11O17S and a molecular weight of 1484.70 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-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-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 167644194
• Molecular Formula: C78H89N11O17S
• Molecular Weight: 1484.70 g/mol
• Exact Mass: 1483.62
• IUPAC Name: [4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2[C@H](OCCCC(=O)COCC(=O)CCCOC)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCN4C(=O)CC(SC)C4=O)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5ccc(-c6cc(C(=O)n7ccc8cc(N)ccc87)n(C)c6)cc5)n4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C78H89N11O17S/c1-46-32-64-77(105-31-10-13-59(92)45-103-44-58(91)12-9-29-102-7)89(78(101)106-43-51-17-15-50(16-18-51)35-65(93)49(4)80-72(96)48(3)33-57(90)26-28-87-70(95)39-67(107-8)76(87)100)62-38-66(47(2)34-60(62)74(98)88(64)40-46)104-30-11-14-69(94)82-68-42-85(6)71(83-68)73(97)81-56-22-19-52(20-23-56)54-37-63(84(5)41-54)75(99)86-27-25-53-36-55(79)21-24-61(53)86/h15-25,27,34,36-38,41-42,48-49,64,67,77H,1,9-14,26,28-33,35,39-40,43-45,79H2,2-8H3,(H,80,96)(H,81,97)(H,82,94)/t48-,49+,64+,67?,77+/m1/s1
• InChIKey: PPLSUUQDRAOGMT-HGLXPIRGSA-N
• XLogP: 8.73
• TPSA: 350.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.70
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-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-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 167644194) is [4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-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-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-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-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2[C@H](OCCCC(=O)COCC(=O)CCCOC)N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCN4C(=O)CC(SC)C4=O)cc3)c3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5ccc(-c6cc(C(=O)n7ccc8cc(N)ccc87)n(C)c6)cc5)n4)c(C)cc3C(=O)N2C1.

What is the InChIKey of [4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is PPLSUUQDRAOGMT-HGLXPIRGSA-N. The full InChI is InChI=1S/C78H89N11O17S/c1-46-32-64-77(105-31-10-13-59(92)45-103-44-58(91)12-9-29-102-7)89(78(101)106-43-51-17-15-50(16-18-51)35-65(93)49(4)80-72(96)48(3)33-57(90)26-28-87-70(95)39-67(107-8)76(87)100)62-38-66(47(2)34-60(62)74(98)88(64)40-46)104-30-11-14-69(94)82-68-42-85(6)71(83-68)73(97)81-56-22-19-52(20-23-56)54-37-63(84(5)41-54)75(99)86-27-25-53-36-55(79)21-24-61(53)86/h15-25,27,34,36-38,41-42,48-49,64,67,77H,1,9-14,26,28-33,35,39-40,43-45,79H2,2-8H3,(H,80,96)(H,81,97)(H,82,94)/t48-,49+,64+,67?,77+/m1/s1.

What are the key properties of [4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1484.70 g/mol, XLogP of 8.73, 36 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2R)-2-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[4-[[2-[[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-6-[5-(5-methoxy-2-oxopentoxy)-4-oxopentoxy]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 167644194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).