methyl (18R,21S)-18-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-16,19-dioxo-12,26-dioxa-17,20-diazapentacyclo[25.8.0.02,11.03,8.030,35]pentatriaconta-1(27),2(11),3,5,7,9,23,28,30,32,34-undecaene-21-carboxylate | 484024-49-9

• 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: methyl (18R,21S)-18-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-16,19-dioxo-12,26-dioxa-17,20-diazapentacyclo[25.8.0.02,11.03,8.030,35]pentatriaconta-1(27),2(11),3,5,7,9,23,28,30,32,34-undecaene-21-carboxylate
• CAS: 484024-49-9
• 化学式: C₄₈H₅₉N₅O₁₀
• 分子量: 866.024
• InChiKey: VZOWCXFKTMTRRH-XDSPJLLDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.4
• 重原子数：
  63
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  192
• 氢给体数：
  4
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  methyl (18R,21S)-18-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-16,19-dioxo-12,26-dioxa-17,20-diazapentacyclo[25.8.0.02,11.03,8.030,35]pentatriaconta-1(27),2(11),3,5,7,9,23,28,30,32,34-undecaene-21-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 、 r 为溶剂， 反应 0.5h， 生成 methyl (18R,21S)-18-[4-(diaminomethylideneamino)butyl]-16,19-dioxo-12,26-dioxa-17,20-diazapentacyclo[25.8.0.02,11.03,8.030,35]pentatriaconta-1(27),2(11),3,5,7,9,23,28,30,32,34-undecaene-21-carboxylate
  参考文献：
  名称：

  Binaphthyl scaffolded peptoids via ring-closing metathesis reactions and their anti-bacterial activities

  摘要：

  An efficient synthesis of four new acyclic and four new cyclic binaphthyl-based cationic peptoids is described. These compounds had anti-bacterial activities with MIC values of 4-62 mu g/mL against Staphylococcus aureus. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.046
• 作为产物：
  描述：

  1,3-二-BOC-2-(三氟甲基磺酰)胍 、 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以84%的产率得到methyl (18R,21S)-18-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-16,19-dioxo-12,26-dioxa-17,20-diazapentacyclo[25.8.0.02,11.03,8.030,35]pentatriaconta-1(27),2(11),3,5,7,9,23,28,30,32,34-undecaene-21-carboxylate
  参考文献：
  名称：

  Binaphthyl scaffolded peptoids via ring-closing metathesis reactions and their anti-bacterial activities

  摘要：

  An efficient synthesis of four new acyclic and four new cyclic binaphthyl-based cationic peptoids is described. These compounds had anti-bacterial activities with MIC values of 4-62 mu g/mL against Staphylococcus aureus. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.046