4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid

C30H27F5N2O6S — CID 135257590

About 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257590) has the molecular formula C30H27F5N2O6S and a molecular weight of 638.61 g/mol. Its IUPAC name is 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 135257590
• Molecular Formula: C30H27F5N2O6S
• Molecular Weight: 638.61 g/mol
• Exact Mass: 638.15
• IUPAC Name: 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
• InChI: InChI=1S/C30H27F5N2O6S/c31-23-24(32)26(34)28(27(35)25(23)33)44(42,43)37-13-3-6-21(37)29(39)36(19-11-12-20(30(40)41)22(38)14-19)15-16-7-9-18(10-8-16)17-4-1-2-5-17/h7-12,14,17,21,38H,1-6,13,15H2,(H,40,41)/t21-/m1/s1
• InChIKey: DJOXKAUOBFOCSB-OAQYLSRUSA-N
• XLogP: 5.83
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid (CID 135257590) is 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.

What is the InChIKey of 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

The InChIKey is DJOXKAUOBFOCSB-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H27F5N2O6S/c31-23-24(32)26(34)28(27(35)25(23)33)44(42,43)37-13-3-6-21(37)29(39)36(19-11-12-20(30(40)41)22(38)14-19)15-16-7-9-18(10-8-16)17-4-1-2-5-17/h7-12,14,17,21,38H,1-6,13,15H2,(H,40,41)/t21-/m1/s1.

What are the key properties of 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 638.61 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).