tert-butyl N-[(1S)-1-[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

• ChemBase ID: 121961
• Molecular Formular: C22H32N4O4S
• Molecular Mass: 448.57888
• Monoisotopic Mass: 448.21442652
• SMILES: c1(oc(nn1)SCC(=O)Nc1c(ccc(c1)C)C)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](c1nnc(o1)SCC(=O)Nc1cc(C)ccc1C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H32N4O4S/c1-8-14(3)18(24-20(28)30-22(5,6)7)19-25-26-21(29-19)31-12-17(27)23-16-11-13(2)9-10-15(16)4/h9-11,14,18H,8,12H2,1-7H3,(H,23,27)(H,24,28)/t14?,18-/m0/s1
• InChIKey: MVMDECIMXWXGAN-IBYPIGCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• Synonyms: tert-butyl ((1S,2R)-1-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylbutyl)carbamate

Database IDs

• PubChem SID: 162216314
• PubChem CID: 16394751

CALCULATED PROPERTIES

• Acid pKa: 12.788491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4868073
• LogD (pH = 7.4): 4.4868054
• Log P: 4.4868073
• Molar Refractivity: 124.5716 cm^3
• Polarizability: 46.87873 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true