tert-butyl (3-((tert-butoxycarbonyl)(3-((2-cyanoethyl)amino)propyl)amino)propyl)(4-((tert-butoxycarbonyl)(3-((tert-butoxycarbonyl)amino)propyl)amino)butyl)carbamate | 128550-26-5

• 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: tert-butyl (3-((tert-butoxycarbonyl)(3-((2-cyanoethyl)amino)propyl)amino)propyl)(4-((tert-butoxycarbonyl)(3-((tert-butoxycarbonyl)amino)propyl)amino)butyl)carbamate
• CAS: 128550-26-5
• 化学式: C₃₆H₆₈N₆O₈
• 分子量: 712.971
• InChiKey: YUEAJMWYYHKRLB-UHFFFAOYSA-N

物化性质

• 沸点：
  764.1±60.0 °C(Predicted)
• 密度：
  1.064±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.68
• 重原子数：
  50.0
• 可旋转键数：
  19.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  162.77
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (3-((tert-butoxycarbonyl)(3-((2-cyanoethyl)amino)propyl)amino)propyl)(4-((tert-butoxycarbonyl)(3-((tert-butoxycarbonyl)amino)propyl)amino)butyl)carbamate 在 palladium dihydroxide N-羟基丁二酰亚胺 、 氢气 、 N,N'-二环己基碳二亚胺 作用下， 以 溶剂黄146 为溶剂， 反应 79.0h， 生成 1-<2,5-bis(methoxymethoxy)phenyl>-26,26-dimethyl-1,24-dioxo-25-oxa-2,6,10,14,19,23-hexaazaheptacosane-10,14,19-tricarboxylic acid tris(1,1-dimethylethyl) ester
  参考文献：
  名称：

  Jasys, V. John; Kelbaugh, Paul B.; Nason, Deane M., Journal of the American Chemical Society, 1990, vol. 112, # 18, p. 6696 - 6704

  摘要：

  DOI：
• 作为产物：
  描述：

  2-(2-cyanoethyl)-6,11-bis<(1,1-dimethylethoxy)carbonyl>-2,6,11,15-tetraazahexadecanedioic acid bis(1,1-dimethylethyl) ester 在 palladium dihydroxide 氢气 作用下， 以 甲醇 、 溶剂黄146 为溶剂， 25.0 ℃ 、344.73 kPa 条件下， 反应 14.0h， 生成 tert-butyl (3-((tert-butoxycarbonyl)(3-((2-cyanoethyl)amino)propyl)amino)propyl)(4-((tert-butoxycarbonyl)(3-((tert-butoxycarbonyl)amino)propyl)amino)butyl)carbamate
  参考文献：
  名称：

  Jasys, V. John; Kelbaugh, Paul B.; Nason, Deane M., Journal of the American Chemical Society, 1990, vol. 112, # 18, p. 6696 - 6704

  摘要：

  DOI：

文献信息

• Polycationic Sulfonamides for the Sequestration of Endotoxin
  作者：Mark R. Burns、Scott A. Jenkins、Matthew R. Kimbrell、Rajalakshmi Balakrishna、Thuan B. Nguyen、Benjamin G. Abbo、Sunil A. David

  DOI：10.1021/jm061198m

  日期：2007.2.1

  Lipopolysaccharides (LPS) play a key role in the pathogenesis of septic shock, a major cause of mortality in the critically ill patient. We had previously shown that monoacylated polyamine compounds specifically bind to and neutralize the activity of LPS with high in vitro potency and afford complete protection in a murine model of endotoxic shock. Fatty acid amides of polyamines may be rapidly cleared from systemic circulation due to their susceptibility to nonspecific serum amidases and, thus, would be predicted to have a short duration of action. In a systematic effort to increase the likelihood of better bioavailability properties together with structural modifications that may result in gains in activity, we now report structure-activity relationships pertaining to endotoxin-binding and -neutralizing activities of homologated polyamine sulfonamides.