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

• ChemBase ID: 202463
• Molecular Formular: C31H38N4O6
• Molecular Mass: 562.65662
• Monoisotopic Mass: 562.27913496
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)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)Cc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H38N4O6/c1-31(2,3)41-30(40)34-25(18-22-19-32-24-12-8-7-11-23(22)24)28(37)35-15-13-21(14-16-35)27(36)33-26(29(38)39)17-20-9-5-4-6-10-20/h4-12,19,21,25-26,32H,13-18H2,1-3H3,(H,33,36)(H,34,40)(H,38,39)/t25-,26-/m0/s1
• InChIKey: OIDXRFZTJBGCDL-UIOOFZCWSA-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-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164258373
• PubChem CID: 16400168

CALCULATED PROPERTIES

• Acid pKa: 3.8605192
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8580191
• LogD (pH = 7.4): 0.2682548
• Log P: 3.501802
• Molar Refractivity: 152.9897 cm^3
• Polarizability: 60.53597 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds