1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one

C36H39N5O4S — CID 142131458

About 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one

1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 142131458) has the molecular formula C36H39N5O4S and a molecular weight of 637.81 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 142131458
• Molecular Formula: C36H39N5O4S
• Molecular Weight: 637.81 g/mol
• Exact Mass: 637.27
• IUPAC Name: 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one
• SMILES: Cc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C(=O)N4CC=CC4)cc3)c3cc(CCC(=O)N4CCN(S)CC4)ccc3C2)cc1
• InChI: InChI=1S/C36H39N5O4S/c1-26-4-10-29(11-5-26)36(45)39-24-31-14-6-27(9-15-33(42)37-18-20-40(46)21-19-37)22-32(31)41(34(43)25-39)23-28-7-12-30(13-8-28)35(44)38-16-2-3-17-38/h2-8,10-14,22,46H,9,15-21,23-25H2,1H3
• InChIKey: XGOXFKOGZXXCFH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.81
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one (CID 142131458) is 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one is Cc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C(=O)N4CC=CC4)cc3)c3cc(CCC(=O)N4CCN(S)CC4)ccc3C2)cc1.

What is the InChIKey of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is XGOXFKOGZXXCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O4S/c1-26-4-10-29(11-5-26)36(45)39-24-31-14-6-27(9-15-33(42)37-18-20-40(46)21-19-37)22-32(31)41(34(43)25-39)23-28-7-12-30(13-8-28)35(44)38-16-2-3-17-38/h2-8,10-14,22,46H,9,15-21,23-25H2,1H3.

What are the key properties of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 637.81 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(4-methylbenzoyl)-8-[3-oxo-3-(4-sulfanylpiperazin-1-yl)propyl]-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 142131458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).