{(2-{2-[Allyloxycarbonyl-(2-{2-[tert-butoxycarbonyl-(2-{[(4-methoxy-phenyl)-diphenyl-methyl]-amino}-ethyl)-amino]-acetylamino}-ethyl)-amino]-acetylamino}-ethyl)-[2-(6-benzyloxycarbonylamino-purin-9-yl)-acetyl]-amino}-acetic acid methyl ester | 868858-10-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: {(2-{2-[Allyloxycarbonyl-(2-{2-[tert-butoxycarbonyl-(2-{[(4-methoxy-phenyl)-diphenyl-methyl]-amino}-ethyl)-amino]-acetylamino}-ethyl)-amino]-acetylamino}-ethyl)-[2-(6-benzyloxycarbonylamino-purin-9-yl)-acetyl]-amino}-acetic acid methyl ester
• CAS: 868858-10-0
• 化学式: C₅₇H₆₇N₁₁O₁₂
• 分子量: 1098.23
• InChiKey: HOHCLQGWXZMFLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.26
• 重原子数：
  80.0
• 可旋转键数：
  27.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  267.08
• 氢给体数：
  4.0
• 氢受体数：
  17.0

反应信息

• 作为反应物：
  描述：

  {(2-{2-[Allyloxycarbonyl-(2-{2-[tert-butoxycarbonyl-(2-{[(4-methoxy-phenyl)-diphenyl-methyl]-amino}-ethyl)-amino]-acetylamino}-ethyl)-amino]-acetylamino}-ethyl)-[2-(6-benzyloxycarbonylamino-purin-9-yl)-acetyl]-amino}-acetic acid methyl ester 在 四(三苯基膦)钯 二乙胺 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  A cyclic PNA-based compound targeting domain IV of HCV IRES RNA inhibits in vitro IRES-dependent translation

  摘要：

  A cyclic molecule I constituted by a hepta-peptide nucleic acid sequence complementary to the apical loop of domain IV of hepatitis C virus (HCV) internal ribosome entry site (IRES) RNA has been prepared via a 'mixed' liquid-phase strategy, which relies on easily available protected PNA and poly(2-aminoethylglycinamide) building blocks. This compound 1 has been elaborated to mimic 'loop-loop' interactions. For comparison, its linear analog has also been investigated. Although preliminary biological assays have revealed the ability of I to inhibit in vitro the HCV IRES-dependent translation in a dose-dependent manner, the linear analog has shown a slightly higher activity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.06.008
• 作为产物：
  描述：

  {(2-Amino-ethyl)-[2-(6-benzyloxycarbonylamino-purin-9-yl)-acetyl]-amino}-acetic acid methyl ester; hydrochloride 、 [Allyloxycarbonyl-(2-{2-[tert-butoxycarbonyl-(2-{[(4-methoxy-phenyl)-diphenyl-methyl]-amino}-ethyl)-amino]-acetylamino}-ethyl)-amino]-acetic acid 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以80%的产率得到{(2-{2-[Allyloxycarbonyl-(2-{2-[tert-butoxycarbonyl-(2-{[(4-methoxy-phenyl)-diphenyl-methyl]-amino}-ethyl)-amino]-acetylamino}-ethyl)-amino]-acetylamino}-ethyl)-[2-(6-benzyloxycarbonylamino-purin-9-yl)-acetyl]-amino}-acetic acid methyl ester
  参考文献：
  名称：

  A cyclic PNA-based compound targeting domain IV of HCV IRES RNA inhibits in vitro IRES-dependent translation

  摘要：

  A cyclic molecule I constituted by a hepta-peptide nucleic acid sequence complementary to the apical loop of domain IV of hepatitis C virus (HCV) internal ribosome entry site (IRES) RNA has been prepared via a 'mixed' liquid-phase strategy, which relies on easily available protected PNA and poly(2-aminoethylglycinamide) building blocks. This compound 1 has been elaborated to mimic 'loop-loop' interactions. For comparison, its linear analog has also been investigated. Although preliminary biological assays have revealed the ability of I to inhibit in vitro the HCV IRES-dependent translation in a dose-dependent manner, the linear analog has shown a slightly higher activity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.06.008