tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate

• ChemBase ID: 200960
• Molecular Formular: C28H44N4O5
• Molecular Mass: 516.67276
• Monoisotopic Mass: 516.33117053
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H44N4O5/c1-18(2)16-23(31-27(36)37-28(5,6)7)26(35)32-14-12-22(13-15-32)25(34)30-20(4)24(33)29-17-21-10-8-19(3)9-11-21/h8-11,18,20,22-23H,12-17H2,1-7H3,(H,29,33)(H,30,34)(H,31,36)/t20-,23-/m0/s1
• InChIKey: KIBOHUOIMRICOL-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate

Database IDs

• PubChem SID: 164256870
• PubChem CID: 16399749

CALCULATED PROPERTIES

• Acid pKa: 12.584524
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.999125
• LogD (pH = 7.4): 2.9991229
• Log P: 2.9991252
• Molar Refractivity: 142.7115 cm^3
• Polarizability: 55.583595 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds