1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid

C45H43N7O7 — CID 167581818

About 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid

1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid (PubChem CID 167581818) has the molecular formula C45H43N7O7 and a molecular weight of 793.88 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
• PubChem CID: 167581818
• Molecular Formula: C45H43N7O7
• Molecular Weight: 793.88 g/mol
• Exact Mass: 793.32
• IUPAC Name: 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
• SMILES: Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(-c4cc(C(=O)n5ccc6cc(C(=O)O)ccc65)n(C)c4)cc3)n1)N=C[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C45H43N7O7/c1-27-19-34-35(46-24-33-7-4-5-16-51(33)43(34)55)23-39(27)59-18-6-8-41(54)47-40-26-50(3)42(48-40)38(53)20-28-9-11-29(12-10-28)32-22-37(49(2)25-32)44(56)52-17-15-30-21-31(45(57)58)13-14-36(30)52/h9-15,17,19,21-26,33H,4-8,16,18,20H2,1-3H3,(H,47,54)(H,57,58)/t33-/m0/s1
• InChIKey: VAOVRQFTMSLZHP-XIFFEERXSA-N
• XLogP: 7.01
• TPSA: 170.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.88
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid?

The IUPAC name of 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid (CID 167581818) is 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid?

The canonical SMILES for 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid is Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(-c4cc(C(=O)n5ccc6cc(C(=O)O)ccc65)n(C)c4)cc3)n1)N=C[C@@H]1CCCCN1C2=O.

What is the InChIKey of 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid?

The InChIKey is VAOVRQFTMSLZHP-XIFFEERXSA-N. The full InChI is InChI=1S/C45H43N7O7/c1-27-19-34-35(46-24-33-7-4-5-16-51(33)43(34)55)23-39(27)59-18-6-8-41(54)47-40-26-50(3)42(48-40)38(53)20-28-9-11-29(12-10-28)32-22-37(49(2)25-32)44(56)52-17-15-30-21-31(45(57)58)13-14-36(30)52/h9-15,17,19,21-26,33H,4-8,16,18,20H2,1-3H3,(H,47,54)(H,57,58)/t33-/m0/s1.

What are the key properties of 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid?

1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid has a molecular weight of 793.88 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid is sourced from PubChem (CID 167581818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).