N-(20-amino-2,5,8,11,14,17,20-heptaoxo-3,6,9,12,15,18-hexakis(2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)ethyl)-3,6,9,12,15,18-hexaazaicosyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide | 952486-08-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-(20-amino-2,5,8,11,14,17,20-heptaoxo-3,6,9,12,15,18-hexakis(2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)ethyl)-3,6,9,12,15,18-hexaazaicosyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide
• CAS: 952486-08-7
• 化学式: C₇₂H₁₂₂N₁₀O₄₅S
• 分子量: 1879.87
• InChiKey: JBWWDTRCYGPROL-FIHDENGOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -20.82
• 重原子数：
  128.0
• 可旋转键数：
  49.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  831.46
• 氢给体数：
  28.0
• 氢受体数：
  46.0

反应信息

• 作为产物：
  描述：

  Fmoc-甘氨酸 、 (+)生物素-N-琥珀酰亚胺基酯 、 溴乙酸 、 2-aminoethyl α-D-mannopyranoside 生成 N-(20-amino-2,5,8,11,14,17,20-heptaoxo-3,6,9,12,15,18-hexakis(2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)ethyl)-3,6,9,12,15,18-hexaazaicosyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide
  参考文献：
  名称：

  Pentamer is the minimum structure for oligomannosylpeptoids to bind to concanavalin A

  摘要：

  Enzyme-linked lectin assay (ELLA) was performed for oligomannosylpeptoids, which were immobilized on microtiter plates through a streptavidin-biotin interaction. The other immobilization methods, a hydrophobic adsorption and a covalent attachment, were found inapplicable to the oligomannosylpeptoids. Penta- and hexamannosylpeptoids with a shorter or longer spacer were found to be significantly recognized by concanavalinA (ConA), while the smaller peptoids showed no bindings. A proportional relationship between the amount of bound ConA and the peptoid density on the microtiter plate was observed, indicating the absence of both cluster and overdense effects that would assist or inhibit the binding increasingly with the ligand density. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.075