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

• ChemBase ID: 203626
• Molecular Formular: C26H41N3O6S
• Molecular Mass: 523.68524
• Monoisotopic Mass: 523.27160705
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCCCC)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCCCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(CC)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H41N3O6S/c1-5-7-8-9-22(26(32)33)27-24(30)20-14-16-29(17-15-20)25(31)23(19(4)6-2)28-36(34,35)21-12-10-18(3)11-13-21/h10-13,19-20,22-23,28H,5-9,14-17H2,1-4H3,(H,27,30)(H,32,33)/t19?,22-,23-/m0/s1
• InChIKey: UUAVMBKARKYBOV-MXQSGTKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259536
• PubChem CID: 16400833

CALCULATED PROPERTIES

• Acid pKa: 3.996273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.215331
• LogD (pH = 7.4): 0.5667835
• Log P: 3.728415
• Molar Refractivity: 137.9508 cm^3
• Polarizability: 54.611507 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds