tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-[(4-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

• ChemBase ID: 203606
• Molecular Formular: C31H39N5O5
• Molecular Mass: 561.67186
• Monoisotopic Mass: 561.29511937
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)C)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H39N5O5/c1-20-9-11-23(12-10-20)34-29(39)26(17-22-18-32-25-8-6-5-7-24(22)25)35-28(38)21-13-15-36(16-14-21)27(37)19-33-30(40)41-31(2,3)4/h5-12,18,21,26,32H,13-17,19H2,1-4H3,(H,33,40)(H,34,39)(H,35,38)/t26-/m0/s1
• InChIKey: UMWMGHMFFNFXNI-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-[(4-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-[(4-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

Database IDs

• PubChem SID: 164259516
• PubChem CID: 16400822

CALCULATED PROPERTIES

• Acid pKa: 12.498626
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.2244344
• LogD (pH = 7.4): 3.2244315
• Log P: 3.2244346
• Molar Refractivity: 157.1953 cm^3
• Polarizability: 61.139973 Å^3
• Polar Surface Area: 132.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds