1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

C44H44N10O6S — CID 170021039

About 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (PubChem CID 170021039) has the molecular formula C44H44N10O6S and a molecular weight of 840.97 g/mol. Its IUPAC name is 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
• PubChem CID: 170021039
• Molecular Formula: C44H44N10O6S
• Molecular Weight: 840.97 g/mol
• Exact Mass: 840.32
• IUPAC Name: 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
• SMILES: C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(SC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C44H44N10O6S/c1-25-14-30-20-45-33-19-37(26(2)15-32(33)43(58)54(30)21-25)60-13-7-8-39(55)48-38-24-52(5)40(49-38)42(57)47-28-17-35(50(3)22-28)41(56)46-29-18-36(51(4)23-29)44(59)53-12-11-27-16-31(61-6)9-10-34(27)53/h9-12,15-20,22-24,30H,1,7-8,13-14,21H2,2-6H3,(H,46,56)(H,47,57)(H,48,55)
• InChIKey: VXWSGANBMUPQMD-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 178.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.97
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The IUPAC name of 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (CID 170021039) is 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

What is the SMILES notation for 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The canonical SMILES for 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(SC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.

What is the InChIKey of 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The InChIKey is VXWSGANBMUPQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N10O6S/c1-25-14-30-20-45-33-19-37(26(2)15-32(33)43(58)54(30)21-25)60-13-7-8-39(55)48-38-24-52(5)40(49-38)42(57)47-28-17-35(50(3)22-28)41(56)46-29-18-36(51(4)23-29)44(59)53-12-11-27-16-31(61-6)9-10-34(27)53/h9-12,15-20,22-24,30H,1,7-8,13-14,21H2,2-6H3,(H,46,56)(H,47,57)(H,48,55).

What are the key properties of 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide has a molecular weight of 840.97 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is sourced from PubChem (CID 170021039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).