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]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid

C44H40N8O8 — CID 145425099

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]phenyl]-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]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid (PubChem CID 145425099) has the molecular formula C44H40N8O8 and a molecular weight of 808.85 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]phenyl]-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]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
• PubChem CID: 145425099
• Molecular Formula: C44H40N8O8
• Molecular Weight: 808.85 g/mol
• Exact Mass: 808.30
• 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]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
• SMILES: C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5ccc(-c6cc(C(=O)n7ccc8cc(C(=O)O)ccc87)n(C)c6)cc5)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C44H40N8O8/c1-25-16-31-21-45-33-20-37(36(59-4)19-32(33)42(55)52(31)22-25)60-15-5-6-39(53)47-38-24-50(3)40(48-38)41(54)46-30-10-7-26(8-11-30)29-18-35(49(2)23-29)43(56)51-14-13-27-17-28(44(57)58)9-12-34(27)51/h7-14,17-21,23-24,31H,1,5-6,15-16,22H2,2-4H3,(H,46,54)(H,47,53)(H,57,58)
• InChIKey: SQEQPJCTWHBDET-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 191.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.85
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]phenyl]-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]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid (CID 145425099) 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]phenyl]-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]phenyl]-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]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid is C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5ccc(-c6cc(C(=O)n7ccc8cc(C(=O)O)ccc87)n(C)c6)cc5)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]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid?

The InChIKey is SQEQPJCTWHBDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N8O8/c1-25-16-31-21-45-33-20-37(36(59-4)19-32(33)42(55)52(31)22-25)60-15-5-6-39(53)47-38-24-50(3)40(48-38)41(54)46-30-10-7-26(8-11-30)29-18-35(49(2)23-29)43(56)51-14-13-27-17-28(44(57)58)9-12-34(27)51/h7-14,17-21,23-24,31H,1,5-6,15-16,22H2,2-4H3,(H,46,54)(H,47,53)(H,57,58).

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]phenyl]-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]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid has a molecular weight of 808.85 g/mol, XLogP of 6.31, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid is sourced from PubChem (CID 145425099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).