(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 202268
• Molecular Formular: C33H39N5O6
• Molecular Mass: 601.69266
• Monoisotopic Mass: 601.29003399
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)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)O)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H39N5O6/c1-33(2,3)44-32(43)37-27(16-21-18-34-25-10-6-4-8-23(21)25)30(40)38-14-12-20(13-15-38)29(39)36-28(31(41)42)17-22-19-35-26-11-7-5-9-24(22)26/h4-11,18-20,27-28,34-35H,12-17H2,1-3H3,(H,36,39)(H,37,43)(H,41,42)/t27-,28-/m0/s1
• InChIKey: NJZBRQPRUXDILA-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258178
• PubChem CID: 16400056

CALCULATED PROPERTIES

• Acid pKa: 3.9423327
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.0356333
• LogD (pH = 7.4): 0.4093514
• Log P: 3.600564
• Molar Refractivity: 164.0762 cm^3
• Polarizability: 65.72728 Å^3
• Polar Surface Area: 156.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds