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

• ChemBase ID: 454938
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NC(C(=O)OC)CCSC)c2)n(c1)CCc1ccccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)COC)c2c(c1)ncn2CCc1ccccc1
• InChI: InChI=1S/C25H30N4O5S/c1-33-15-22(30)27-21-14-18(24(31)28-19(10-12-35-3)25(32)34-2)13-20-23(21)29(16-26-20)11-9-17-7-5-4-6-8-17/h4-8,13-14,16,19H,9-12,15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: PSMPRARAQFQMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-{[7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-{[7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazol-5-yl]carbonyl}methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3942797
• LogD (pH = 7.4): 2.4770613
• Log P: 2.4782896
• Molar Refractivity: 136.9606 cm^3
• Polarizability: 52.90131 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.93
• LOG S: -6.31
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 10