tert-butyl 3-[[(3S,6R,9S)-9-methyl-2,5,8,11,15-pentaoxo-3-propan-2-yl-1,4,7,10,14-pentazacyclononadec-6-yl]methyl]indole-1-carboxylate | 1026309-84-1

• 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: tert-butyl 3-[[(3S,6R,9S)-9-methyl-2,5,8,11,15-pentaoxo-3-propan-2-yl-1,4,7,10,14-pentazacyclononadec-6-yl]methyl]indole-1-carboxylate
• CAS: 1026309-84-1
• 化学式: C₃₂H₄₆N₆O₇
• 分子量: 626.753
• InChiKey: JRKJRXZNDHOHAW-OSADXMDESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  45
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  177
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  tert-butyl 3-[[(3S,6R,9S)-9-methyl-2,5,8,11,15-pentaoxo-3-propan-2-yl-1,4,7,10,14-pentazacyclononadec-6-yl]methyl]indole-1-carboxylate 在 三氟乙酸 作用下， 生成 (3S,6R,9S)-6-(1H-indol-3-ylmethyl)-9-methyl-3-propan-2-yl-1,4,7,10,14-pentazacyclononadecane-2,5,8,11,15-pentone
  参考文献：
  名称：

  Synthesis, Conformational Analysis, and Cytotoxicity of New Analogues of the Natural Cyclodepsipeptide Jaspamide

  摘要：

  Three analogues of the natural bioactive cyclodepsipeptide jaspamide (3-5) were efficiently synthesized using a combination of solid and solution phase techniques. The preliminary design of the molecules has involved the rational substitution and/or simplification of the most critical structural features of the lead compound. The synthetic products were subjected to pharmacological assays, and the conformational properties were investigated by MM (molecular mechanics) and MD (molecular dynamics) calculations, to describe the potential pharmacophoric core responsible for the observed activities.

  DOI：

  10.1021/np049955b
• 作为产物：
  描述：

  deamino-Orn-bAla-Ala-D-Trp(Boc)-Val-OH 在 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 为溶剂， 反应 20.0h， 生成 tert-butyl 3-[[(3S,6R,9S)-9-methyl-2,5,8,11,15-pentaoxo-3-propan-2-yl-1,4,7,10,14-pentazacyclononadec-6-yl]methyl]indole-1-carboxylate
  参考文献：
  名称：

  Synthesis, Conformational Analysis, and Cytotoxicity of New Analogues of the Natural Cyclodepsipeptide Jaspamide

  摘要：

  Three analogues of the natural bioactive cyclodepsipeptide jaspamide (3-5) were efficiently synthesized using a combination of solid and solution phase techniques. The preliminary design of the molecules has involved the rational substitution and/or simplification of the most critical structural features of the lead compound. The synthetic products were subjected to pharmacological assays, and the conformational properties were investigated by MM (molecular mechanics) and MD (molecular dynamics) calculations, to describe the potential pharmacophoric core responsible for the observed activities.

  DOI：

  10.1021/np049955b