4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid

C31H31F5N2O5S — CID 135257605

About 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257605) has the molecular formula C31H31F5N2O5S and a molecular weight of 638.66 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 135257605
• Molecular Formula: C31H31F5N2O5S
• Molecular Weight: 638.66 g/mol
• Exact Mass: 638.19
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid
• SMILES: CN(Sc1c(F)c(F)c(F)c(F)c1F)C(CCO)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1
• InChI: InChI=1S/C31H31F5N2O5S/c1-37(44-29-27(35)25(33)24(32)26(34)28(29)36)22(13-14-39)30(41)38(20-11-12-21(31(42)43)23(40)15-20)16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h7-12,15,18,22,39-40H,2-6,13-14,16H2,1H3,(H,42,43)
• InChIKey: ZZGALRNSPSICGV-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.66
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid (CID 135257605) is 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid is CN(Sc1c(F)c(F)c(F)c(F)c1F)C(CCO)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is ZZGALRNSPSICGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N2O5S/c1-37(44-29-27(35)25(33)24(32)26(34)28(29)36)22(13-14-39)30(41)38(20-11-12-21(31(42)43)23(40)15-20)16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h7-12,15,18,22,39-40H,2-6,13-14,16H2,1H3,(H,42,43).

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid?

4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 638.66 g/mol, XLogP of 6.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).