1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}piperidine-4-carboxamide

• ChemBase ID: 202240
• Molecular Formular: C25H38N4O5S
• Molecular Mass: 506.65802
• Monoisotopic Mass: 506.25629134
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2CCC(C(=O)N)CC2)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC(CC1)C(=O)N)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H38N4O5S/c1-4-18(3)22(27-35(33,34)21-7-5-17(2)6-8-21)25(32)29-15-11-20(12-16-29)24(31)28-13-9-19(10-14-28)23(26)30/h5-8,18-20,22,27H,4,9-16H2,1-3H3,(H2,26,30)/t18?,22-/m0/s1
• InChIKey: FFYMBAHMSYIJOC-YSYXNDDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}piperidine-4-carboxamide

Database IDs

• PubChem SID: 164258150
• PubChem CID: 16400039

CALCULATED PROPERTIES

• Acid pKa: 10.364305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.315274
• LogD (pH = 7.4): 1.3148657
• Log P: 1.3152832
• Molar Refractivity: 134.1461 cm^3
• Polarizability: 52.735374 Å^3
• Polar Surface Area: 129.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds