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

• ChemBase ID: 201267
• Molecular Formular: C31H50N4O5
• Molecular Mass: 558.7525
• Monoisotopic Mass: 558.37812072
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C(C)C)C(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)Nc1ccc(cc1)C(C)C)C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C31H50N4O5/c1-19(2)18-25(33-30(39)40-31(7,8)9)29(38)35-16-14-23(15-17-35)27(36)34-26(21(5)6)28(37)32-24-12-10-22(11-13-24)20(3)4/h10-13,19-21,23,25-26H,14-18H2,1-9H3,(H,32,37)(H,33,39)(H,34,36)/t25-,26-/m0/s1
• InChIKey: XTIVRQGIWGMXFO-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-2-methyl-1-{[4-(propan-2-yl)phenyl]carbamoyl}propyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-isopropylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

Database IDs

• PubChem SID: 164257177
• PubChem CID: 16399814

CALCULATED PROPERTIES

• Acid pKa: 12.491213
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.9113026
• LogD (pH = 7.4): 4.9113007
• Log P: 4.9113035
• Molar Refractivity: 157.8025 cm^3
• Polarizability: 61.08704 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds