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

C27H24ClFN6O7 — CID 23912415

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

3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23912415) has the molecular formula C27H24ClFN6O7 and a molecular weight of 598.98 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23912415
• Molecular Formula: C27H24ClFN6O7
• Molecular Weight: 598.98 g/mol
• Exact Mass: 598.14
• IUPAC Name: 3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(Cl)cc2)CCN1C(=O)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H24ClFN6O7/c28-17-7-9-19(10-8-17)30-26(39)33-11-12-34(27(40)31-20-5-2-4-18(29)14-20)25(33)24(38)32-22(15-23(36)37)16-3-1-6-21(13-16)35(41)42/h1-10,13-14,22,25H,11-12,15H2,(H,30,39)(H,31,40)(H,32,38)(H,36,37)
• InChIKey: LSPLXHQWSZPQSO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 174.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.98
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
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-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23912415) is 3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

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

The canonical SMILES for 3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(Cl)cc2)CCN1C(=O)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is LSPLXHQWSZPQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O7/c28-17-7-9-19(10-8-17)30-26(39)33-11-12-34(27(40)31-20-5-2-4-18(29)14-20)25(33)24(38)32-22(15-23(36)37)16-3-1-6-21(13-16)35(41)42/h1-10,13-14,22,25H,11-12,15H2,(H,30,39)(H,31,40)(H,32,38)(H,36,37).

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

3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 598.98 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23912415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).