tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-[(1-phenylethyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

• ChemBase ID: 203156
• Molecular Formular: C33H46N4O5
• Molecular Mass: 578.74214
• Monoisotopic Mass: 578.34682059
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)CC1)C(C)C)NC(c1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-23(3)25-15-11-8-12-16-25)36-29(38)26-17-19-37(20-18-26)31(40)27(21-24-13-9-7-10-14-24)35-32(41)42-33(4,5)6/h7-16,22-23,26-28H,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38)/t23?,27-,28-/m0/s1
• InChIKey: CYHTXDRWMHKFIP-HMCKCBAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-[(1-phenylethyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-[(1-phenylethyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

Database IDs

• PubChem SID: 164259066
• PubChem CID: 16400567

CALCULATED PROPERTIES

• Acid pKa: 12.538814
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1919894
• LogD (pH = 7.4): 4.1919875
• Log P: 4.1919904
• Molar Refractivity: 162.0301 cm^3
• Polarizability: 63.395027 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