methyl 2-{[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-7-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 746491
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: n1(c2c(C(=O)NC(C(=O)OC)CCSC)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C26H32N4O4S/c1-16(2)24(31)28-19-13-20(25(32)29-21(11-12-35-5)26(33)34-4)23-22(14-19)27-17(3)30(23)15-18-9-7-6-8-10-18/h6-10,13-14,16,21H,11-12,15H2,1-5H3,(H,28,31)(H,29,32)
• InChIKey: JWXYLOLPOXDPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-7-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-{[3-benzyl-2-methyl-6-(2-methylpropanamido)-1,3-benzodiazol-4-yl]formamido}-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-{[1-benzyl-5-(isobutyrylamino)-2-methyl-1H-benzimidazol-7-yl]carbonyl}methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5121908
• LogD (pH = 7.4): 3.7266932
• Log P: 3.7303367
• Molar Refractivity: 139.3943 cm^3
• Polarizability: 54.036804 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.05
• LOG S: -7.46
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8