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

• ChemBase ID: 196067
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H32N4O4S/c1-18-7-9-22(10-8-18)35(33,34)30-15-12-20(13-16-30)26(32)29-19(2)25(31)27-14-11-21-17-28-24-6-4-3-5-23(21)24/h3-10,17,19-20,28H,11-16H2,1-2H3,(H,27,31)(H,29,32)/t19-/m0/s1
• InChIKey: YGNMFWZAGAWQIO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251977
• PubChem CID: 16398710

CALCULATED PROPERTIES

• Acid pKa: 12.458201
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.605271
• LogD (pH = 7.4): 2.6052682
• Log P: 2.6052716
• Molar Refractivity: 135.9028 cm^3
• Polarizability: 54.102573 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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