1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-amido}cyclohexane-1-carboxylic acid

• ChemBase ID: 203542
• Molecular Formular: C26H39N3O6S
• Molecular Mass: 521.66936
• Monoisotopic Mass: 521.25595698
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NC2(C(=O)O)CCCCC2)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)NC1(CCCCC1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H39N3O6S/c1-4-19(3)22(28-36(34,35)21-10-8-18(2)9-11-21)24(31)29-16-12-20(13-17-29)23(30)27-26(25(32)33)14-6-5-7-15-26/h8-11,19-20,22,28H,4-7,12-17H2,1-3H3,(H,27,30)(H,32,33)/t19?,22-/m0/s1
• InChIKey: YNDKQUXJGMQFSF-BPARTEKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-amido}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-amido}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164259452
• PubChem CID: 16400789

CALCULATED PROPERTIES

• Acid pKa: 3.8362575
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6635671
• LogD (pH = 7.4): 0.0850268
• Log P: 3.33084
• Molar Refractivity: 136.1839 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