tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-methylphenyl)carbamoyl]-2-phenylethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase ID: 198550
• Molecular Formular: C32H44N4O5S
• Molecular Mass: 596.78056
• Monoisotopic Mass: 596.30324153
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)Cc2ccccc2)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)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H44N4O5S/c1-22-11-13-25(14-12-22)33-29(38)27(21-23-9-7-6-8-10-23)34-28(37)24-15-18-36(19-16-24)30(39)26(17-20-42-5)35-31(40)41-32(2,3)4/h6-14,24,26-27H,15-21H2,1-5H3,(H,33,38)(H,34,37)(H,35,40)/t26-,27-/m0/s1
• InChIKey: WFTOKLRBARWSBN-SVBPBHIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-methylphenyl)carbamoyl]-2-phenylethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-methylphenyl)carbamoyl]-2-phenylethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164254460
• PubChem CID: 16399200

CALCULATED PROPERTIES

• Acid pKa: 12.457863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.345865
• LogD (pH = 7.4): 4.345862
• Log P: 4.3458652
• Molar Refractivity: 167.6914 cm^3
• Polarizability: 64.53296 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