(2S)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}butanamide

• ChemBase ID: 197524
• Molecular Formular: C28H36N4O4S
• Molecular Mass: 524.67484
• Monoisotopic Mass: 524.24572665
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C(C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C28H36N4O4S/c1-19(2)26(28(34)29-15-12-22-18-30-25-7-5-4-6-24(22)25)31-27(33)21-13-16-32(17-14-21)37(35,36)23-10-8-20(3)9-11-23/h4-11,18-19,21,26,30H,12-17H2,1-3H3,(H,29,34)(H,31,33)/t26-/m0/s1
• InChIKey: BAHZITRLRJAPJB-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}butanamide
• IUPAC Traditional name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}butanamide

Database IDs

• PubChem SID: 164253434
• PubChem CID: 16398985

CALCULATED PROPERTIES

• Acid pKa: 12.430894
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4927657
• LogD (pH = 7.4): 3.492763
• Log P: 3.4927669
• Molar Refractivity: 144.8984 cm^3
• Polarizability: 57.784996 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds