3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C28H27FN4O9S — CID 23881964

About 3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23881964) has the molecular formula C28H27FN4O9S and a molecular weight of 614.61 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23881964
• Molecular Formula: C28H27FN4O9S
• Molecular Weight: 614.61 g/mol
• Exact Mass: 614.15
• IUPAC Name: 3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C28H27FN4O9S/c1-42-22-9-5-18(6-10-22)15-25(34)31-13-14-32(43(40,41)23-11-7-20(29)8-12-23)28(31)27(37)30-24(17-26(35)36)19-3-2-4-21(16-19)33(38)39/h2-12,16,24,28H,13-15,17H2,1H3,(H,30,37)(H,35,36)
• InChIKey: WAZDRQLEWIVCDC-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 176.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23881964) is 3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

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

The canonical SMILES for 3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is WAZDRQLEWIVCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O9S/c1-42-22-9-5-18(6-10-22)15-25(34)31-13-14-32(43(40,41)23-11-7-20(29)8-12-23)28(31)27(37)30-24(17-26(35)36)19-3-2-4-21(16-19)33(38)39/h2-12,16,24,28H,13-15,17H2,1H3,(H,30,37)(H,35,36).

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

3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 614.61 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23881964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).