N¹-<<3-<3-4,N⁸-bis(tert-butoxycarbonyl)spermidinosuccinamido>benzene-1-carboxamido>benzen-1-yl>carbonyl>-N⁴,N⁸-bis(tert-butoxycarbonyl)spermidine | 133765-76-1

• 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: N¹-<<3-<3-4,N⁸-bis(tert-butoxycarbonyl)spermidinosuccinamido>benzene-1-carboxamido>benzen-1-yl>carbonyl>-N⁴,N⁸-bis(tert-butoxycarbonyl)spermidine
• 英文别名: N¹-({3-[3-(N⁴,N⁸-bis(tert-butoxycarbonyl)spermidinosuccinamido)benzene-1-carboxamido]benzen-1-yl}carbonyl)-N⁴,N⁸-bis(tert-butoxycarbonyl)spermidine；tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[3-[[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propylamino]-4-oxobutanoyl]amino]benzoyl]amino]benzoyl]amino]propyl]carbamate
• CAS: 133765-76-1
• 化学式: C₅₂H₈₂N₈O₁₂
• 分子量: 1011.27
• InChiKey: CNTCQYCLGHJTJG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.37
• 重原子数：
  72.0
• 可旋转键数：
  25.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  252.14
• 氢给体数：
  6.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  N¹-<<3-<3-4,N⁸-bis(tert-butoxycarbonyl)spermidinosuccinamido>benzene-1-carboxamido>benzen-1-yl>carbonyl>-N⁴,N⁸-bis(tert-butoxycarbonyl)spermidine 、 三氟乙酸 反应 0.25h， 以98%的产率得到N¹-<<3-<3-1-(spermidino)succinamido>benzene-1-carboxamido>benzen-1-yl>carbonyl>spermidine tetra(trifluoroacetate)
  参考文献：
  名称：

  Synthesis, DNA binding properties and biological evaluation of novel oligo-meta-benzamides related to netropsin

  摘要：

  A series of oligo-meta-benzamides structurally related to the natural agent netropsin have been synthesized. Their binding constants to double-stranded polynucleotides as well as their cytostatic activity against tumor cell lines and their in vitro activity against a wide variety of DNA and RNA viruses have been determined. Most of these analogues retain the DNA binding capacity of the parent compound but with a notable decrease of selectivity and affinity. Like netropsin, the evaluated analogues did not show significant cytostatic and antiviral activity.

  DOI：

  10.1016/0223-5234(91)90058-u
• 作为产物：
  描述：

  N1,N5-双-Boc-亚精胺 在 palladium on activated charcoal 吡啶 、 4-二甲氨基吡啶 、 氢气 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 作用下， 以 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 25.0 ℃ 、101.33 kPa 条件下， 反应 16.0h， 生成 N¹-<<3-<3-4,N⁸-bis(tert-butoxycarbonyl)spermidinosuccinamido>benzene-1-carboxamido>benzen-1-yl>carbonyl>-N⁴,N⁸-bis(tert-butoxycarbonyl)spermidine
  参考文献：
  名称：

  Synthesis, DNA binding properties and biological evaluation of novel oligo-meta-benzamides related to netropsin

  摘要：

  A series of oligo-meta-benzamides structurally related to the natural agent netropsin have been synthesized. Their binding constants to double-stranded polynucleotides as well as their cytostatic activity against tumor cell lines and their in vitro activity against a wide variety of DNA and RNA viruses have been determined. Most of these analogues retain the DNA binding capacity of the parent compound but with a notable decrease of selectivity and affinity. Like netropsin, the evaluated analogues did not show significant cytostatic and antiviral activity.

  DOI：

  10.1016/0223-5234(91)90058-u