1-[4-[[4-[[4-[4-[(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-carboxylic acid

C44H42N10O9 — CID 170259168

About 1-[4-[[4-[[4-[4-[(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-carboxylic acid

1-[4-[[4-[[4-[4-[(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-carboxylic acid (PubChem CID 170259168) has the molecular formula C44H42N10O9 and a molecular weight of 854.88 g/mol. Its IUPAC name is 1-[4-[[4-[[4-[4-[(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-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[4-[[4-[4-[(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-carboxylic acid
• PubChem CID: 170259168
• Molecular Formula: C44H42N10O9
• Molecular Weight: 854.88 g/mol
• Exact Mass: 854.31
• IUPAC Name: 1-[4-[[4-[[4-[4-[(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-carboxylic acid
• SMILES: C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(=O)O)ccc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C44H42N10O9/c1-24-13-29-19-45-31-18-36(35(62-5)17-30(31)42(58)54(29)20-24)63-12-6-7-38(55)48-37-23-52(4)39(49-37)41(57)47-27-15-33(50(2)21-27)40(56)46-28-16-34(51(3)22-28)43(59)53-11-10-25-14-26(44(60)61)8-9-32(25)53/h8-11,14-19,21-23,29H,1,6-7,12-13,20H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)(H,60,61)
• InChIKey: VDPIHJQVBLXHNA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 225.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.88
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[4-[4-[(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-carboxylic acid?

The IUPAC name of 1-[4-[[4-[[4-[4-[(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-carboxylic acid (CID 170259168) is 1-[4-[[4-[[4-[4-[(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-carboxylic acid.

What is the SMILES notation for 1-[4-[[4-[[4-[4-[(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-carboxylic acid?

The canonical SMILES for 1-[4-[[4-[[4-[4-[(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-carboxylic acid is C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(=O)O)ccc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 1-[4-[[4-[[4-[4-[(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-carboxylic acid?

The InChIKey is VDPIHJQVBLXHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N10O9/c1-24-13-29-19-45-31-18-36(35(62-5)17-30(31)42(58)54(29)20-24)63-12-6-7-38(55)48-37-23-52(4)39(49-37)41(57)47-27-15-33(50(2)21-27)40(56)46-28-16-34(51(3)22-28)43(59)53-11-10-25-14-26(44(60)61)8-9-32(25)53/h8-11,14-19,21-23,29H,1,6-7,12-13,20H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)(H,60,61).

What are the key properties of 1-[4-[[4-[[4-[4-[(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-carboxylic acid?

1-[4-[[4-[[4-[4-[(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-carboxylic acid has a molecular weight of 854.88 g/mol, XLogP of 5.24, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[4-[4-[(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-carboxylic acid is sourced from PubChem (CID 170259168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).