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

• ChemBase ID: 196316
• Molecular Formular: C28H36N4O4S2
• Molecular Mass: 556.73984
• Monoisotopic Mass: 556.21779765
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CCSC)CC1)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H36N4O4S2/c1-20-7-9-23(10-8-20)38(35,36)32-16-12-21(13-17-32)27(33)31-26(14-18-37-2)28(34)29-15-11-22-19-30-25-6-4-3-5-24(22)25/h3-10,19,21,26,30H,11-18H2,1-2H3,(H,29,34)(H,31,33)/t26-/m0/s1
• InChIKey: YVWNCHQJIKUGDZ-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252226
• PubChem CID: 16398755

CALCULATED PROPERTIES

• Acid pKa: 12.44445
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2566993
• LogD (pH = 7.4): 3.2566965
• Log P: 3.2566998
• Molar Refractivity: 152.9915 cm^3
• Polarizability: 60.845993 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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