4-[({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 202535
• Molecular Formular: C26H39N3O6S
• Molecular Mass: 521.66936
• Monoisotopic Mass: 521.25595698
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N1CCC(CC1)C(=O)NCC1CCC(CC1)C(=O)O)C(C)C
• InChI: InChI=1S/C26H39N3O6S/c1-17(2)23(28-36(34,35)22-10-4-18(3)5-11-22)25(31)29-14-12-20(13-15-29)24(30)27-16-19-6-8-21(9-7-19)26(32)33/h4-5,10-11,17,19-21,23,28H,6-9,12-16H2,1-3H3,(H,27,30)(H,32,33)/t19?,21?,23-/m0/s1
• InChIKey: UPMBWOOGCYONLX-IRSIHTCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164258445
• PubChem CID: 16400212

CALCULATED PROPERTIES

• Acid pKa: 4.2668047
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4621739
• LogD (pH = 7.4): -0.2694589
• Log P: 2.7178981
• Molar Refractivity: 136.4292 cm^3
• Polarizability: 53.893883 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds