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

• ChemBase ID: 206612
• Molecular Formular: C27H41N3O6S
• Molecular Mass: 535.69594
• Monoisotopic Mass: 535.27160705
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)NCC1CCC(CC1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H41N3O6S/c1-4-19(3)24(29-37(35,36)23-11-5-18(2)6-12-23)26(32)30-15-13-21(14-16-30)25(31)28-17-20-7-9-22(10-8-20)27(33)34/h5-6,11-12,19-22,24,29H,4,7-10,13-17H2,1-3H3,(H,28,31)(H,33,34)/t19?,20?,22?,24-/m0/s1
• InChIKey: YZRKUTTYVWZOQF-UIPWJBHJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262522
• PubChem CID: 16401644

CALCULATED PROPERTIES

• Acid pKa: 4.2668047
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9067426
• LogD (pH = 7.4): 0.17510974
• Log P: 3.1624668
• Molar Refractivity: 141.0302 cm^3
• Polarizability: 55.727352 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds