1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 202841
• Molecular Formular: C34H42N4O6
• Molecular Mass: 602.72048
• Monoisotopic Mass: 602.31043508
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N2CCC(C(=O)O)(CC2)c2ccccc2)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C34H42N4O6/c1-33(2,3)44-32(43)36-28(21-24-22-35-27-12-8-7-11-26(24)27)30(40)37-17-13-23(14-18-37)29(39)38-19-15-34(16-20-38,31(41)42)25-9-5-4-6-10-25/h4-12,22-23,28,35H,13-21H2,1-3H3,(H,36,43)(H,41,42)/t28-/m0/s1
• InChIKey: WCUKQTMKILIKEZ-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl}-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164258751
• PubChem CID: 16400390

CALCULATED PROPERTIES

• Acid pKa: 4.401954
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6555142
• LogD (pH = 7.4): 0.8988079
• Log P: 3.785333
• Molar Refractivity: 165.6668 cm^3
• Polarizability: 65.327156 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds