(2S)-1-{1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 202246
• Molecular Formular: C24H35N3O6S
• Molecular Mass: 493.6162
• Monoisotopic Mass: 493.22465686
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2[C@H](C(=O)O)CCC2)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H35N3O6S/c1-16(2)15-20(25-34(32,33)19-8-6-17(3)7-9-19)23(29)26-13-10-18(11-14-26)22(28)27-12-4-5-21(27)24(30)31/h6-9,16,18,20-21,25H,4-5,10-15H2,1-3H3,(H,30,31)/t20-,21-/m0/s1
• InChIKey: ZDVYXLFFLJGIGZ-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164258156
• PubChem CID: 16400043

CALCULATED PROPERTIES

• Acid pKa: 3.7540243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.32024798
• LogD (pH = 7.4): -1.2164283
• Log P: 2.0668986
• Molar Refractivity: 127.3899 cm^3
• Polarizability: 50.22942 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds