3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid

C31H28ClN3O5 — CID 59103910

About 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid

3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid (PubChem CID 59103910) has the molecular formula C31H28ClN3O5 and a molecular weight of 558.03 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid
• PubChem CID: 59103910
• Molecular Formula: C31H28ClN3O5
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.17
• IUPAC Name: 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid
• SMILES: O=C(O)CCc1ccc2c(c1)CN(C(=O)c1ccc(Cl)cc1)CC(=O)N2Cc1ccc(C(=O)N2CC=CC2)cc1
• InChI: InChI=1S/C31H28ClN3O5/c32-26-11-9-24(10-12-26)31(40)34-19-25-17-21(6-14-29(37)38)5-13-27(25)35(28(36)20-34)18-22-3-7-23(8-4-22)30(39)33-15-1-2-16-33/h1-5,7-13,17H,6,14-16,18-20H2,(H,37,38)
• InChIKey: MYUZKHRJOIHUIR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid?

The IUPAC name of 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid (CID 59103910) is 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid.

What is the SMILES notation for 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid?

The canonical SMILES for 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)CN(C(=O)c1ccc(Cl)cc1)CC(=O)N2Cc1ccc(C(=O)N2CC=CC2)cc1.

What is the InChIKey of 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid?

The InChIKey is MYUZKHRJOIHUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O5/c32-26-11-9-24(10-12-26)31(40)34-19-25-17-21(6-14-29(37)38)5-13-27(25)35(28(36)20-34)18-22-3-7-23(8-4-22)30(39)33-15-1-2-16-33/h1-5,7-13,17H,6,14-16,18-20H2,(H,37,38).

What are the key properties of 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid?

3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid has a molecular weight of 558.03 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid is sourced from PubChem (CID 59103910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).