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

• ChemBase ID: 198579
• Molecular Formular: C25H38N4O5S
• Molecular Mass: 506.65802
• Monoisotopic Mass: 506.25629134
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)Nc2ccc(cc2)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)Nc1ccc(cc1)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H38N4O5S/c1-17-6-8-19(9-7-17)27-21(30)16-26-22(31)18-10-13-29(14-11-18)23(32)20(12-15-35-5)28-24(33)34-25(2,3)4/h6-9,18,20H,10-16H2,1-5H3,(H,26,31)(H,27,30)(H,28,33)/t20-/m0/s1
• InChIKey: ULXLMDNKOAWRSZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254489
• PubChem CID: 16399202

CALCULATED PROPERTIES

• Acid pKa: 12.703191
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1207745
• LogD (pH = 7.4): 2.1207728
• Log P: 2.1207747
• Molar Refractivity: 138.5785 cm^3
• Polarizability: 53.13048 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds