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

• ChemBase ID: 199721
• Molecular Formular: C28H44N4O5S
• Molecular Mass: 548.73776
• Monoisotopic Mass: 548.30324153
• 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)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(C)C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H44N4O5S/c1-18(2)20-8-10-22(11-9-20)30-24(33)19(3)29-25(34)21-12-15-32(16-13-21)26(35)23(14-17-38-7)31-27(36)37-28(4,5)6/h8-11,18-19,21,23H,12-17H2,1-7H3,(H,29,34)(H,30,33)(H,31,36)/t19-,23-/m0/s1
• InChIKey: ZVMFOKQRNRXYCW-CVDCTZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-4-(methylsulfanyl)-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)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164255631
• PubChem CID: 16399464

CALCULATED PROPERTIES

• Acid pKa: 12.570751
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4211264
• LogD (pH = 7.4): 3.421124
• Log P: 3.4211266
• Molar Refractivity: 152.222 cm^3
• Polarizability: 58.637226 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