methyl (2S,3S)-2-({1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazol-7-yl}formamido)-3-methylpentanoate

• ChemBase ID: 316398
• Molecular Formular: C25H29FN4O5
• Molecular Mass: 484.5199632
• Monoisotopic Mass: 484.21219827
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O5/c1-5-15(2)22(25(33)35-4)29-24(32)19-10-18(28-21(31)13-34-3)11-20-23(19)30(14-27-20)12-16-6-8-17(26)9-7-16/h6-11,14-15,22H,5,12-13H2,1-4H3,(H,28,31)(H,29,32)/t15-,22-/m0/s1
• InChIKey: WAWXEXOEABTNIT-NYHFZMIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-({1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazol-7-yl}formamido)-3-methylpentanoate
• IUPAC Traditional name: methyl (2S,3S)-2-({3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-1,3-benzodiazol-4-yl}formamido)-3-methylpentanoate
• Synonyms: methyl N-({1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-1H-benzimidazol-7-yl}carbonyl)-L-isoleucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3722105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.94907
• LogD (pH = 7.4): 3.012078
• Log P: 3.0129657
• Molar Refractivity: 128.9299 cm^3
• Polarizability: 49.607285 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.05
• LOG S: -5.4
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 8