2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

C31H37N3O3S — CID 87219049

About 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87219049) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 87219049
• Molecular Formula: C31H37N3O3S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1nc(C2CC2)c(CNC(=O)[C@@H](S)CC2CC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C31H37N3O3S/c1-2-3-8-28-33-29(23-15-16-23)26(18-32-30(35)27(38)17-20-9-10-20)34(28)19-21-11-13-22(14-12-21)24-6-4-5-7-25(24)31(36)37/h4-7,11-14,20,23,27,38H,2-3,8-10,15-19H2,1H3,(H,32,35)(H,36,37)/t27-/m0/s1
• InChIKey: NZOSMYWETVIMTA-MHZLTWQESA-N
• XLogP: 6.23
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 87219049) is 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(C2CC2)c(CNC(=O)[C@@H](S)CC2CC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is NZOSMYWETVIMTA-MHZLTWQESA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-2-3-8-28-33-29(23-15-16-23)26(18-32-30(35)27(38)17-20-9-10-20)34(28)19-21-11-13-22(14-12-21)24-6-4-5-7-25(24)31(36)37/h4-7,11-14,20,23,27,38H,2-3,8-10,15-19H2,1H3,(H,32,35)(H,36,37)/t27-/m0/s1.

What are the key properties of 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 531.72 g/mol, XLogP of 6.23, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87219049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).