(1r,4r)-4-[({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 202610
• Molecular Formular: C24H35N3O6S
• Molecular Mass: 493.6162
• Monoisotopic Mass: 493.22465686
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)CC1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N1CCC(CC1)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C24H35N3O6S/c1-16-3-9-21(10-4-16)34(32,33)26-17(2)23(29)27-13-11-19(12-14-27)22(28)25-15-18-5-7-20(8-6-18)24(30)31/h3-4,9-10,17-20,26H,5-8,11-15H2,1-2H3,(H,25,28)(H,30,31)/t17-,18-,20-/m0/s1
• InChIKey: WSNFWUZGJVMDRE-BJLQDIEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164258520
• PubChem CID: 16400254

CALCULATED PROPERTIES

• Acid pKa: 4.2668047
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5746788
• LogD (pH = 7.4): -1.1569525
• Log P: 1.830403
• Molar Refractivity: 127.4336 cm^3
• Polarizability: 50.22942 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds