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

C32H32Cl2F2N4O4S — CID 66740049

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

2-amino-5-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]pentanoic acid (PubChem CID 66740049) has the molecular formula C32H32Cl2F2N4O4S and a molecular weight of 677.60 g/mol. Its IUPAC name is 2-amino-5-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]pentanoic acid
• PubChem CID: 66740049
• Molecular Formula: C32H32Cl2F2N4O4S
• Molecular Weight: 677.60 g/mol
• Exact Mass: 676.15
• IUPAC Name: 2-amino-5-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]pentanoic acid
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NCCCC(N)C(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C32H32Cl2F2N4O4S/c1-32(2,19-6-11-23(33)27(15-19)44-3)28-16-39-31(40(28)21-9-7-20(35)8-10-21)45-17-22-24(34)13-18(14-25(22)36)29(41)38-12-4-5-26(37)30(42)43/h6-11,13-16,26H,4-5,12,17,37H2,1-3H3,(H,38,41)(H,42,43)
• InChIKey: HFTPURMWOPPVBY-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 119.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]pentanoic acid (CID 66740049) is 2-amino-5-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]pentanoic acid.

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

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

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

The InChIKey is HFTPURMWOPPVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F2N4O4S/c1-32(2,19-6-11-23(33)27(15-19)44-3)28-16-39-31(40(28)21-9-7-20(35)8-10-21)45-17-22-24(34)13-18(14-25(22)36)29(41)38-12-4-5-26(37)30(42)43/h6-11,13-16,26H,4-5,12,17,37H2,1-3H3,(H,38,41)(H,42,43).

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

2-amino-5-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]pentanoic acid has a molecular weight of 677.60 g/mol, XLogP of 7.01, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]pentanoic acid is sourced from PubChem (CID 66740049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).