(1r,4r)-4-[({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 202764
• Molecular Formular: C28H41N3O6
• Molecular Mass: 515.64164
• Monoisotopic Mass: 515.29953605
• SMILES: C(=O)(N1CCC(C(=O)NC[C@@H]2CC[C@@H](C(=O)O)CC2)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H41N3O6/c1-28(2,3)37-27(36)30-23(17-19-7-5-4-6-8-19)25(33)31-15-13-21(14-16-31)24(32)29-18-20-9-11-22(12-10-20)26(34)35/h4-8,20-23H,9-18H2,1-3H3,(H,29,32)(H,30,36)(H,34,35)/t20-,22-,23-/m0/s1
• InChIKey: JGVLNLDNCBFFKA-PMVMPFDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164258674
• PubChem CID: 16400341

CALCULATED PROPERTIES

• Acid pKa: 4.2668047
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7812748
• LogD (pH = 7.4): 0.05005393
• Log P: 3.0369937
• Molar Refractivity: 138.6906 cm^3
• Polarizability: 54.258747 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds