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

• ChemBase ID: 203923
• Molecular Formular: C25H43N3O6
• Molecular Mass: 481.62542
• Monoisotopic Mass: 481.31518611
• 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)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H43N3O6/c1-16(2)14-20(27-24(33)34-25(3,4)5)22(30)28-12-10-18(11-13-28)21(29)26-15-17-6-8-19(9-7-17)23(31)32/h16-20H,6-15H2,1-5H3,(H,26,29)(H,27,33)(H,31,32)/t17-,19-,20-/m0/s1
• InChIKey: JVIPHQOMYSTEIN-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259833
• PubChem CID: 16401009

CALCULATED PROPERTIES

• Acid pKa: 4.2668047
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3790586
• LogD (pH = 7.4): -0.3521622
• Log P: 2.6347775
• Molar Refractivity: 127.7452 cm^3
• Polarizability: 50.217587 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds