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

• ChemBase ID: 821376
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: c1(C(=O)NC(C(=O)OC)CCSC)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)COC)cc2c1n(CCc1ccccc1)cn2
• InChI: InChI=1S/C25H30N4O5S/c1-33-15-22(30)27-18-13-19(24(31)28-20(10-12-35-3)25(32)34-2)23-21(14-18)26-16-29(23)11-9-17-7-5-4-6-8-17/h4-8,13-14,16,20H,9-12,15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: QAIAMXOWIUHEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.409513
• LogD (pH = 7.4): 2.4773273
• Log P: 2.4782896
• Molar Refractivity: 136.9606 cm^3
• Polarizability: 52.901566 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: -6.27
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 10