4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid

C31H29Cl2F2N3O4S — CID 66741031

About 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid

4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid (PubChem CID 66741031) has the molecular formula C31H29Cl2F2N3O4S and a molecular weight of 648.56 g/mol. Its IUPAC name is 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid
• PubChem CID: 66741031
• Molecular Formula: C31H29Cl2F2N3O4S
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.12
• IUPAC Name: 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NCCCC(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C31H29Cl2F2N3O4S/c1-31(2,19-6-11-23(32)26(15-19)42-3)27-16-37-30(38(27)21-9-7-20(34)8-10-21)43-17-22-24(33)13-18(14-25(22)35)29(41)36-12-4-5-28(39)40/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,36,41)(H,39,40)
• InChIKey: AFLSSVOUNOUOCE-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid?

The IUPAC name of 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid (CID 66741031) is 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid?

The canonical SMILES for 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NCCCC(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid?

The InChIKey is AFLSSVOUNOUOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F2N3O4S/c1-31(2,19-6-11-23(32)26(15-19)42-3)27-16-37-30(38(27)21-9-7-20(34)8-10-21)43-17-22-24(33)13-18(14-25(22)35)29(41)36-12-4-5-28(39)40/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,36,41)(H,39,40).

What are the key properties of 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid?

4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid has a molecular weight of 648.56 g/mol, XLogP of 7.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid is sourced from PubChem (CID 66741031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).