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

• ChemBase ID: 204185
• Molecular Formular: C32H41N5O5
• Molecular Mass: 575.69844
• Monoisotopic Mass: 575.31076944
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H41N5O5/c1-20-10-12-24(13-11-20)35-28(38)21(2)34-29(39)22-14-16-37(17-15-22)30(40)27(36-31(41)42-32(3,4)5)18-23-19-33-26-9-7-6-8-25(23)26/h6-13,19,21-22,27,33H,14-18H2,1-5H3,(H,34,39)(H,35,38)(H,36,41)/t21-,27-/m0/s1
• InChIKey: GPUADFFMIGKZHN-IDISGSTGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260095
• PubChem CID: 16401076

CALCULATED PROPERTIES

• Acid pKa: 12.554266
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.7931986
• LogD (pH = 7.4): 3.7931962
• Log P: 3.7931988
• Molar Refractivity: 161.6892 cm^3
• Polarizability: 62.98044 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