2,3-di[(octadecylamino)carbonyl]oxypropyl (4-nitrophenyl) [11-[(2,5-dioxotetrahydro-1H-1-pyrrolyl)oxy]carbonyloxyundecyl] phosphonate | 305368-31-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,3-di[(octadecylamino)carbonyl]oxypropyl (4-nitrophenyl) [11-[(2,5-dioxotetrahydro-1H-1-pyrrolyl)oxy]carbonyloxyundecyl] phosphonate
• 英文别名: 11-[2,3-Bis(octadecylcarbamoyloxy)propoxy-(4-nitrophenoxy)-oxidophosphaniumyl]undecyl (2,5-dioxopyrrolidin-1-yl) carbonate；11-[2,3-bis(octadecylcarbamoyloxy)propoxy-(4-nitrophenoxy)-oxidophosphaniumyl]undecyl (2,5-dioxopyrrolidin-1-yl) carbonate
• CAS: 305368-31-4
• 化学式: C₆₃H₁₁₁N₄O₁₄P
• 分子量: 1179.57
• InChiKey: VDSYWMKPCGKRQT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.8
• 重原子数：
  82
• 可旋转键数：
  59
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  237
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  biotinyl-N-ε-aminocaproyl-N-cystamine-N'-cystaminammonium trifluoroacetate 、 2,3-di[(octadecylamino)carbonyl]oxypropyl (4-nitrophenyl) [11-[(2,5-dioxotetrahydro-1H-1-pyrrolyl)oxy]carbonyloxyundecyl] phosphonate 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以36%的产率得到2,3-di[(octadecylamino)carbonyl]oxypropyl (4-nitrophenyl) 11-[([2-(2-[(6-[5-((3aR,4R,6aS)-2-oxoperhydrothieno[3,4-d]imidazol-4-yl)pentanoyl]aminohexanoyl)amino]ethyldisulfanyl)ethyl]aminocarbonyl)oxy]undecyl phosphonate
  参考文献：
  名称：

  Design and synthesis of triglyceride analogue biotinylated suicide inhibitors for directed molecular evolution of lipolytic enzymes

  摘要：

  The design, Synthesis, and inhibition properties of two new triglyceride analogue biotinylated suicide inhibitors (2) and (3) for directed molecular evolution of lipolytic enzymes by phage-display is described. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00396-6
• 作为产物：
  描述：

  在 草酰氯 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 2,3-di[(octadecylamino)carbonyl]oxypropyl (4-nitrophenyl) [11-[(2,5-dioxotetrahydro-1H-1-pyrrolyl)oxy]carbonyloxyundecyl] phosphonate
  参考文献：
  名称：

  Design and synthesis of triglyceride analogue biotinylated suicide inhibitors for directed molecular evolution of lipolytic enzymes

  摘要：

  The design, Synthesis, and inhibition properties of two new triglyceride analogue biotinylated suicide inhibitors (2) and (3) for directed molecular evolution of lipolytic enzymes by phage-display is described. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00396-6

文献信息

• Design and synthesis of triglyceride analogue biotinylated suicide inhibitors for directed molecular evolution of lipolytic enzymes
  作者：H.-J Deussen、S Danielsen、J Breinholt、T.V Borchert

  DOI：10.1016/s0960-894x(00)00396-6

  日期：2000.9

  The design, Synthesis, and inhibition properties of two new triglyceride analogue biotinylated suicide inhibitors (2) and (3) for directed molecular evolution of lipolytic enzymes by phage-display is described. (C) 2000 Elsevier Science Ltd. All rights reserved.