tert-butyl N-[(2S)-4-methyl-1-oxo-1-(4-{[(1S)-2-phenyl-1-[(1-phenylethyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)pentan-2-yl]carbamate

• ChemBase ID: 202370
• Molecular Formular: C34H48N4O5
• Molecular Mass: 592.76872
• Monoisotopic Mass: 592.36247066
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NC(c2ccccc2)C)Cc2ccccc2)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)NC(c1ccccc1)C)Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C34H48N4O5/c1-23(2)21-29(37-33(42)43-34(4,5)6)32(41)38-19-17-27(18-20-38)30(39)36-28(22-25-13-9-7-10-14-25)31(40)35-24(3)26-15-11-8-12-16-26/h7-16,23-24,27-29H,17-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,42)/t24?,28-,29-/m0/s1
• InChIKey: CQHMASGURXLUGM-UTARDKEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258280
• PubChem CID: 16400122

CALCULATED PROPERTIES

• Acid pKa: 12.49424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.558605
• LogD (pH = 7.4): 4.5586023
• Log P: 4.558605
• Molar Refractivity: 166.7081 cm^3
• Polarizability: 65.235176 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds