(2S)-N-[2-(1H-indol-3-yl)ethyl]-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 198269
• Molecular Formular: C28H34N4O4S
• Molecular Mass: 522.65896
• Monoisotopic Mass: 522.23007659
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2[C@H](C(=O)NCCc3c[nH]c4c3cccc4)CCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H34N4O4S/c1-20-8-10-23(11-9-20)37(35,36)31-17-13-21(14-18-31)28(34)32-16-4-7-26(32)27(33)29-15-12-22-19-30-25-6-3-2-5-24(22)25/h2-3,5-6,8-11,19,21,26,30H,4,7,12-18H2,1H3,(H,29,33)/t26-/m0/s1
• InChIKey: QYDXVBGVULNLOC-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164254179
• PubChem CID: 16399143

CALCULATED PROPERTIES

• Acid pKa: 15.123927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8779366
• LogD (pH = 7.4): 2.877937
• Log P: 2.877937
• Molar Refractivity: 143.5919 cm^3
• Polarizability: 57.05702 Å^3
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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