tert-butyl N-[(2S)-3-methyl-1-oxo-1-(4-{[(1S)-1-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)butan-2-yl]carbamate

• ChemBase ID: 203186
• Molecular Formular: C28H44N4O5
• Molecular Mass: 516.67276
• Monoisotopic Mass: 516.33117053
• 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)C(C)C
• 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)C(C)C
• InChI: InChI=1S/C28H44N4O5/c1-17(2)20-9-11-22(12-10-20)30-24(33)19(5)29-25(34)21-13-15-32(16-14-21)26(35)23(18(3)4)31-27(36)37-28(6,7)8/h9-12,17-19,21,23H,13-16H2,1-8H3,(H,29,34)(H,30,33)(H,31,36)/t19-,23-/m0/s1
• InChIKey: WIQBSWYODPUFQY-CVDCTZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-(4-{[(1S)-1-{[4-(propan-2-yl)phenyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)butan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-isopropylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164259096
• PubChem CID: 16400585

CALCULATED PROPERTIES

• Acid pKa: 12.651256
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6571932
• LogD (pH = 7.4): 3.6571913
• Log P: 3.6571934
• Molar Refractivity: 144.1289 cm^3
• Polarizability: 55.572987 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds