2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid

C29H34FN3O4S — CID 87219179

About 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid

2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (PubChem CID 87219179) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
• PubChem CID: 87219179
• Molecular Formula: C29H34FN3O4S
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
• SMILES: CCOc1nc(CC)c(CNC(=O)C(S)CC2CCC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F
• InChI: InChI=1S/C29H34FN3O4S/c1-3-24-25(16-31-27(34)26(38)14-18-8-7-9-18)33(29(32-24)37-4-2)17-20-13-12-19(15-23(20)30)21-10-5-6-11-22(21)28(35)36/h5-6,10-13,15,18,26,38H,3-4,7-9,14,16-17H2,1-2H3,(H,31,34)(H,35,36)
• InChIKey: NGHMOSYAJROQJC-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (CID 87219179) is 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is CCOc1nc(CC)c(CNC(=O)C(S)CC2CCC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F.

What is the InChIKey of 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?

The InChIKey is NGHMOSYAJROQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-3-24-25(16-31-27(34)26(38)14-18-8-7-9-18)33(29(32-24)37-4-2)17-20-13-12-19(15-23(20)30)21-10-5-6-11-22(21)28(35)36/h5-6,10-13,15,18,26,38H,3-4,7-9,14,16-17H2,1-2H3,(H,31,34)(H,35,36).

What are the key properties of 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?

2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid has a molecular weight of 539.67 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 87219179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).