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]pyrrolo[2,3-b]pyridine-5-carboxylic acid

C43H41N11O9 — CID 170261220

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]pyrrolo[2,3-b]pyridine-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]pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 170261220) has the molecular formula C43H41N11O9 and a molecular weight of 855.87 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]pyrrolo[2,3-b]pyridine-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]pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 170261220
• Molecular Formula: C43H41N11O9
• Molecular Weight: 855.87 g/mol
• Exact Mass: 855.31
• 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]pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(=O)O)cnc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C43H41N11O9/c1-23-11-28-18-44-30-16-34(33(62-5)15-29(30)41(58)54(28)19-23)63-10-6-7-36(55)48-35-22-52(4)38(49-35)40(57)47-26-13-31(50(2)20-26)39(56)46-27-14-32(51(3)21-27)42(59)53-9-8-24-12-25(43(60)61)17-45-37(24)53/h8-9,12-18,20-22,28H,1,6-7,10-11,19H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)(H,60,61)
• InChIKey: GSJUKOTURJRRFY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 238.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.87
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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]pyrrolo[2,3-b]pyridine-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]pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 170261220) 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]pyrrolo[2,3-b]pyridine-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]pyrrolo[2,3-b]pyridine-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]pyrrolo[2,3-b]pyridine-5-carboxylic acid is C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(=O)O)cnc87)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]pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is GSJUKOTURJRRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N11O9/c1-23-11-28-18-44-30-16-34(33(62-5)15-29(30)41(58)54(28)19-23)63-10-6-7-36(55)48-35-22-52(4)38(49-35)40(57)47-26-13-31(50(2)20-26)39(56)46-27-14-32(51(3)21-27)42(59)53-9-8-24-12-25(43(60)61)17-45-37(24)53/h8-9,12-18,20-22,28H,1,6-7,10-11,19H2,2-5H3,(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]pyrrolo[2,3-b]pyridine-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]pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 855.87 g/mol, XLogP of 4.63, 13 rotatable bonds, 4 hydrogen bond donors, and 15 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]pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 170261220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).