4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide

C44H50N8O6S — CID 155429417

About 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide

4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide (PubChem CID 155429417) has the molecular formula C44H50N8O6S and a molecular weight of 819.00 g/mol. Its IUPAC name is 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
• PubChem CID: 155429417
• Molecular Formula: C44H50N8O6S
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.36
• IUPAC Name: 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(-c4cc(C(=O)NCC(C)(C)S)n(C)c4)cc3)n1)N=C[C@H](Cc1ccccc1C)N(C)C2=O
• InChI: InChI=1S/C44H50N8O6S/c1-27-11-8-9-12-29(27)19-32-23-45-34-22-37(36(57-7)21-33(34)43(56)52(32)6)58-18-10-13-39(53)48-38-25-51(5)40(49-38)42(55)47-31-16-14-28(15-17-31)30-20-35(50(4)24-30)41(54)46-26-44(2,3)59/h8-9,11-12,14-17,20-25,32,59H,10,13,18-19,26H2,1-7H3,(H,46,54)(H,47,55)(H,48,53)/t32-/m0/s1
• InChIKey: KTZIWRFSVQXYIS-YTTGMZPUSA-N
• XLogP: 6.63
• TPSA: 161.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide?

The IUPAC name of 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide (CID 155429417) is 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide.

What is the SMILES notation for 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide?

The canonical SMILES for 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(-c4cc(C(=O)NCC(C)(C)S)n(C)c4)cc3)n1)N=C[C@H](Cc1ccccc1C)N(C)C2=O.

What is the InChIKey of 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide?

The InChIKey is KTZIWRFSVQXYIS-YTTGMZPUSA-N. The full InChI is InChI=1S/C44H50N8O6S/c1-27-11-8-9-12-29(27)19-32-23-45-34-22-37(36(57-7)21-33(34)43(56)52(32)6)58-18-10-13-39(53)48-38-25-51(5)40(49-38)42(55)47-31-16-14-28(15-17-31)30-20-35(50(4)24-30)41(54)46-26-44(2,3)59/h8-9,11-12,14-17,20-25,32,59H,10,13,18-19,26H2,1-7H3,(H,46,54)(H,47,55)(H,48,53)/t32-/m0/s1.

What are the key properties of 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide?

4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide has a molecular weight of 819.00 g/mol, XLogP of 6.63, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3S)-7-methoxy-4-methyl-3-[(2-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide is sourced from PubChem (CID 155429417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).