3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C28H25ClN4O7 — CID 23963753

About 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23963753) has the molecular formula C28H25ClN4O7 and a molecular weight of 564.98 g/mol. Its IUPAC name is 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23963753
• Molecular Formula: C28H25ClN4O7
• Molecular Weight: 564.98 g/mol
• Exact Mass: 564.14
• IUPAC Name: 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C28H25ClN4O7/c1-17-4-2-6-20(14-17)28(38)32-13-12-31(27(37)18-8-10-21(29)11-9-18)26(32)25(36)30-23(16-24(34)35)19-5-3-7-22(15-19)33(39)40/h2-11,14-15,23,26H,12-13,16H2,1H3,(H,30,36)(H,34,35)
• InChIKey: DLBVZQGKNQXHDT-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.98
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23963753) is 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The canonical SMILES for 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The InChIKey is DLBVZQGKNQXHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O7/c1-17-4-2-6-20(14-17)28(38)32-13-12-31(27(37)18-8-10-21(29)11-9-18)26(32)25(36)30-23(16-24(34)35)19-5-3-7-22(15-19)33(39)40/h2-11,14-15,23,26H,12-13,16H2,1H3,(H,30,36)(H,34,35).

What are the key properties of 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 564.98 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23963753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).