((S)-5-Benzyloxycarbonylamino-5-{3-[tert-butoxycarbonyl-(4-{tert-butoxycarbonyl-[3-((S)-2-heptanoylamino-3-phenyl-propionylamino)-propyl]-amino}-butyl)-amino]-propylcarbamoyl}-pentyl)-carbamic acid tert-butyl ester | 199340-71-1

• 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: ((S)-5-Benzyloxycarbonylamino-5-{3-[tert-butoxycarbonyl-(4-{tert-butoxycarbonyl-[3-((S)-2-heptanoylamino-3-phenyl-propionylamino)-propyl]-amino}-butyl)-amino]-propylcarbamoyl}-pentyl)-carbamic acid tert-butyl ester
• CAS: 199340-71-1
• 化学式: C₅₅H₈₉N₇O₁₁
• 分子量: 1024.35
• InChiKey: URTWIIARAUKBAQ-GSVOJQHPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.94
• 重原子数：
  73.0
• 可旋转键数：
  31.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  223.04
• 氢给体数：
  5.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  ((S)-5-Benzyloxycarbonylamino-5-{3-[tert-butoxycarbonyl-(4-{tert-butoxycarbonyl-[3-((S)-2-heptanoylamino-3-phenyl-propionylamino)-propyl]-amino}-butyl)-amino]-propylcarbamoyl}-pentyl)-carbamic acid tert-butyl ester 在 palladium on activated charcoal 4-二甲氨基吡啶 、 氢气 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 4.5h， 生成 [(S)-5-{3-[tert-Butoxycarbonyl-(4-{tert-butoxycarbonyl-[3-((S)-2-heptanoylamino-3-phenyl-propionylamino)-propyl]-amino}-butyl)-amino]-propylcarbamoyl}-5-(2,2,2-trifluoro-acetylamino)-pentyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Structure-binding relation of philanthotoxins from nicotinic acetylcholine receptor binding assay

  摘要：

  Philanthotoxins are noncompetitive inhibitors of the nicotinic acetylcholine receptor and the Various glutamate receptors. Analogues carrying photoaffinity labels, fluorine atoms for solid-state NMR studies of ligand/receptor interaction, and large head groups such as porphyrins and planar bulky aromatic rings (BIG analogues) for clarifying mode of entry and orientation of analogues in receptors have been synthesized, assayed against the nicotinic acetylcholine receptor, and brief comments are given for the assay results. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0968-0896(97)00137-5
• 作为产物：
  描述：

  ((S)-5-{3-[4-(3-Amino-propylamino)-butylamino]-propylcarbamoyl}-5-benzyloxycarbonylamino-pentyl)-carbamic acid tert-butyl ester 在 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 4.0h， 生成 ((S)-5-Benzyloxycarbonylamino-5-{3-[tert-butoxycarbonyl-(4-{tert-butoxycarbonyl-[3-((S)-2-heptanoylamino-3-phenyl-propionylamino)-propyl]-amino}-butyl)-amino]-propylcarbamoyl}-pentyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Structure-binding relation of philanthotoxins from nicotinic acetylcholine receptor binding assay

  摘要：

  Philanthotoxins are noncompetitive inhibitors of the nicotinic acetylcholine receptor and the Various glutamate receptors. Analogues carrying photoaffinity labels, fluorine atoms for solid-state NMR studies of ligand/receptor interaction, and large head groups such as porphyrins and planar bulky aromatic rings (BIG analogues) for clarifying mode of entry and orientation of analogues in receptors have been synthesized, assayed against the nicotinic acetylcholine receptor, and brief comments are given for the assay results. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0968-0896(97)00137-5