2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid

C28H34FN3O4S — CID 87218622

About 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid

2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (PubChem CID 87218622) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
• PubChem CID: 87218622
• Molecular Formula: C28H34FN3O4S
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
• SMILES: CCOc1nc(C)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F
• InChI: InChI=1S/C28H34FN3O4S/c1-5-36-28-31-18(4)25(14-30-26(33)21(16-37)12-17(2)3)32(28)15-20-11-10-19(13-24(20)29)22-8-6-7-9-23(22)27(34)35/h6-11,13,17,21,37H,5,12,14-16H2,1-4H3,(H,30,33)(H,34,35)/t21-/m1/s1
• InChIKey: PZCVQXJVKRGCAN-OAQYLSRUSA-N
• XLogP: 5.35
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.35
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-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (CID 87218622) is 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is CCOc1nc(C)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F.

What is the InChIKey of 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?

The InChIKey is PZCVQXJVKRGCAN-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-5-36-28-31-18(4)25(14-30-26(33)21(16-37)12-17(2)3)32(28)15-20-11-10-19(13-24(20)29)22-8-6-7-9-23(22)27(34)35/h6-11,13,17,21,37H,5,12,14-16H2,1-4H3,(H,30,33)(H,34,35)/t21-/m1/s1.

What are the key properties of 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?

2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid has a molecular weight of 527.66 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 87218622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).