[4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C60H63N9O16 — CID 146172079

About [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 146172079) has the molecular formula C60H63N9O16 and a molecular weight of 1166.21 g/mol. Its IUPAC name is [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 146172079
• Molecular Formula: C60H63N9O16
• Molecular Weight: 1166.21 g/mol
• Exact Mass: 1165.44
• IUPAC Name: [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C=Nc3cc(OCc4cc(C(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5[C@H](O)N6C(=O)OCc5ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCN6C(=O)C=CC6=O)C(C)C)cc5)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C60H63N9O16/c1-31(2)53(65-50(70)15-16-66-51(71)13-14-52(66)72)55(74)62-34(5)54(73)64-37-11-9-35(10-12-37)28-85-60(79)69-44-24-49(47(81-7)22-42(44)57(76)68-27-33(4)18-45(68)58(69)77)84-30-39-20-36(59(78)82-8)19-38(63-39)29-83-48-23-43-41(21-46(48)80-6)56(75)67-26-32(3)17-40(67)25-61-43/h9-14,19-25,31,34,40,45,53,58,77H,3-4,15-18,26-30H2,1-2,5-8H3,(H,62,74)(H,64,73)(H,65,70)/t34?,40-,45-,53?,58-/m0/s1
• InChIKey: VFSJNNPFMFNZFO-DOXRUQCXSA-N
• XLogP: 4.68
• TPSA: 303.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.21
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 146172079) is [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C=Nc3cc(OCc4cc(C(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5[C@H](O)N6C(=O)OCc5ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCN6C(=O)C=CC6=O)C(C)C)cc5)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is VFSJNNPFMFNZFO-DOXRUQCXSA-N. The full InChI is InChI=1S/C60H63N9O16/c1-31(2)53(65-50(70)15-16-66-51(71)13-14-52(66)72)55(74)62-34(5)54(73)64-37-11-9-35(10-12-37)28-85-60(79)69-44-24-49(47(81-7)22-42(44)57(76)68-27-33(4)18-45(68)58(69)77)84-30-39-20-36(59(78)82-8)19-38(63-39)29-83-48-23-43-41(21-46(48)80-6)56(75)67-26-32(3)17-40(67)25-61-43/h9-14,19-25,31,34,40,45,53,58,77H,3-4,15-18,26-30H2,1-2,5-8H3,(H,62,74)(H,64,73)(H,65,70)/t34?,40-,45-,53?,58-/m0/s1.

What are the key properties of [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1166.21 g/mol, XLogP of 4.68, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 146172079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).