{[2-(Bis-ethoxycarbonylmethyl-amino)-ethyl]-[(2-{2-[2-(3-hexadecanoylamino-2-{11-[(pyren-1-ylmethyl)-carbamoyl]-undecanoylamino}-propionylamino)-ethoxy]-ethoxy}-ethylcarbamoyl)-methyl]-amino}-acetic acid ethyl ester | 494769-60-7

• 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: {[2-(Bis-ethoxycarbonylmethyl-amino)-ethyl]-[(2-{2-[2-(3-hexadecanoylamino-2-{11-[(pyren-1-ylmethyl)-carbamoyl]-undecanoylamino}-propionylamino)-ethoxy]-ethoxy}-ethylcarbamoyl)-methyl]-amino}-acetic acid ethyl ester
• CAS: 494769-60-7
• 化学式: C₇₀H₁₀₉N₇O₁₃
• 分子量: 1256.67
• InChiKey: FDQUKPVVFORYFV-UHFFFAOYSA-N

物化性质

• 沸点：
  1247.3±65.0 °C(Predicted)
• 密度：
  1.121±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9.74
• 重原子数：
  90.0
• 可旋转键数：
  54.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  249.34
• 氢给体数：
  5.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  {[2-(Bis-ethoxycarbonylmethyl-amino)-ethyl]-[(2-{2-[2-(3-hexadecanoylamino-2-{11-[(pyren-1-ylmethyl)-carbamoyl]-undecanoylamino}-propionylamino)-ethoxy]-ethoxy}-ethylcarbamoyl)-methyl]-amino}-acetic acid ethyl ester 在 lithium hydroxide 作用下， 以 various solvents 为溶剂， 以93%的产率得到2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid
  参考文献：
  名称：

  Synthesis of New, Pyrene-Containing, Metal-Chelating Lipids and Sensing of Cupric Ions

  摘要：

  The syntheses of several saturated, pyrene-containing, metal-chelating lipids are described. These lipids are capable of strongly binding to transition metal ions employing the metal-chelating headgroup. The excimer-to-monomer ratio of the pyrene groups changes with addition of cupric ions to the liposomes. Three other transition metal ions (Zn2+, Ni2+, and Hg2+) did not cause any appreciable changes in the excimer-to-monomer ratio.

  DOI：

  10.1021/ol026891s
• 作为产物：
  描述：

  癸基二酰二氯 在 吡啶 、 4-二甲氨基吡啶 、 lithium hydroxide 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 氯仿 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 100.0h， 生成 {[2-(Bis-ethoxycarbonylmethyl-amino)-ethyl]-[(2-{2-[2-(3-hexadecanoylamino-2-{11-[(pyren-1-ylmethyl)-carbamoyl]-undecanoylamino}-propionylamino)-ethoxy]-ethoxy}-ethylcarbamoyl)-methyl]-amino}-acetic acid ethyl ester
  参考文献：
  名称：

  Synthesis of New, Pyrene-Containing, Metal-Chelating Lipids and Sensing of Cupric Ions

  摘要：

  The syntheses of several saturated, pyrene-containing, metal-chelating lipids are described. These lipids are capable of strongly binding to transition metal ions employing the metal-chelating headgroup. The excimer-to-monomer ratio of the pyrene groups changes with addition of cupric ions to the liposomes. Three other transition metal ions (Zn2+, Ni2+, and Hg2+) did not cause any appreciable changes in the excimer-to-monomer ratio.

  DOI：

  10.1021/ol026891s