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

C28H26ClN5O7 — CID 23904216

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

3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23904216) has the molecular formula C28H26ClN5O7 and a molecular weight of 580.00 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23904216
• Molecular Formula: C28H26ClN5O7
• Molecular Weight: 580.00 g/mol
• Exact Mass: 579.15
• IUPAC Name: 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: Cc1cccc(C(=O)N2CCN(C(=O)Nc3ccc(Cl)cc3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C28H26ClN5O7/c1-17-4-2-6-19(14-17)27(38)32-12-13-33(28(39)30-21-10-8-20(29)9-11-21)26(32)25(37)31-23(16-24(35)36)18-5-3-7-22(15-18)34(40)41/h2-11,14-15,23,26H,12-13,16H2,1H3,(H,30,39)(H,31,37)(H,35,36)
• InChIKey: BXLTVXRJPZGZIW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 162.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.00
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
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-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23904216) is 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

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

The canonical SMILES for 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is Cc1cccc(C(=O)N2CCN(C(=O)Nc3ccc(Cl)cc3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is BXLTVXRJPZGZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O7/c1-17-4-2-6-19(14-17)27(38)32-12-13-33(28(39)30-21-10-8-20(29)9-11-21)26(32)25(37)31-23(16-24(35)36)18-5-3-7-22(15-18)34(40)41/h2-11,14-15,23,26H,12-13,16H2,1H3,(H,30,39)(H,31,37)(H,35,36).

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

3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 580.00 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23904216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).