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

• ChemBase ID: 203320
• Molecular Formular: C29H37N3O6S
• Molecular Mass: 555.68558
• Monoisotopic Mass: 555.24030692
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NC2(C(=O)O)CCCCC2)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C29H37N3O6S/c1-21-10-12-24(13-11-21)39(37,38)31-25(20-22-8-4-2-5-9-22)27(34)32-18-14-23(15-19-32)26(33)30-29(28(35)36)16-6-3-7-17-29/h2,4-5,8-13,23,25,31H,3,6-7,14-20H2,1H3,(H,30,33)(H,35,36)/t25-/m0/s1
• InChIKey: MYFBKDGQYJYJMH-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259230
• PubChem CID: 16400668

CALCULATED PROPERTIES

• Acid pKa: 3.8362575
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9878296
• LogD (pH = 7.4): 0.4092891
• Log P: 3.6551025
• Molar Refractivity: 147.2063 cm^3
• Polarizability: 57.93669 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds