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

C29H35ClFN3O3S — CID 71554066

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

2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (PubChem CID 71554066) has the molecular formula C29H35ClFN3O3S and a molecular weight of 560.14 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
• PubChem CID: 71554066
• Molecular Formula: C29H35ClFN3O3S
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.21
• IUPAC Name: 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
• SMILES: CCCCc1nc(Cl)c(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F
• InChI: InChI=1S/C29H35ClFN3O3S/c1-4-5-10-26-33-27(30)25(15-32-28(35)21(17-38)13-18(2)3)34(26)16-20-12-11-19(14-24(20)31)22-8-6-7-9-23(22)29(36)37/h6-9,11-12,14,18,21,38H,4-5,10,13,15-17H2,1-3H3,(H,32,35)(H,36,37)
• InChIKey: ZJTDMALEQCQDJU-UHFFFAOYSA-N
• XLogP: 6.64
• 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	560.14
LogP ≤ 5	6.64
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-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (CID 71554066) is 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is CCCCc1nc(Cl)c(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F.

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

The InChIKey is ZJTDMALEQCQDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O3S/c1-4-5-10-26-33-27(30)25(15-32-28(35)21(17-38)13-18(2)3)34(26)16-20-12-11-19(14-24(20)31)22-8-6-7-9-23(22)29(36)37/h6-9,11-12,14,18,21,38H,4-5,10,13,15-17H2,1-3H3,(H,32,35)(H,36,37).

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

2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid has a molecular weight of 560.14 g/mol, XLogP of 6.64, 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-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 71554066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).