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

• ChemBase ID: 202754
• Molecular Formular: C25H43N3O6
• Molecular Mass: 481.62542
• Monoisotopic Mass: 481.31518611
• SMILES: C(=O)(N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)NCC1CCC(CC1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H43N3O6/c1-6-16(2)20(27-24(33)34-25(3,4)5)22(30)28-13-11-18(12-14-28)21(29)26-15-17-7-9-19(10-8-17)23(31)32/h16-20H,6-15H2,1-5H3,(H,26,29)(H,27,33)(H,31,32)/t16?,17?,19?,20-/m0/s1
• InChIKey: RYILBHSUHOGUJC-CSPVLLTOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258664
• PubChem CID: 16400336

CALCULATED PROPERTIES

• Acid pKa: 4.2668047
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4570124
• LogD (pH = 7.4): -0.27420852
• Log P: 2.7127314
• Molar Refractivity: 127.6682 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