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

• ChemBase ID: 201383
• Molecular Formular: C32H44N4O5
• Molecular Mass: 564.71556
• Monoisotopic Mass: 564.33117053
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C32H44N4O5/c1-21(2)27(29(38)33-25-14-12-22(3)13-15-25)35-28(37)24-16-18-36(19-17-24)30(39)26(20-23-10-8-7-9-11-23)34-31(40)41-32(4,5)6/h7-15,21,24,26-27H,16-20H2,1-6H3,(H,33,38)(H,34,40)(H,35,37)/t26-,27-/m0/s1
• InChIKey: DBWZQJLQDUYMCX-SVBPBHIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257293
• PubChem CID: 16399838

CALCULATED PROPERTIES

• Acid pKa: 12.450872
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.581931
• LogD (pH = 7.4): 4.5819287
• Log P: 4.581932
• Molar Refractivity: 159.5983 cm^3
• Polarizability: 61.46998 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