methyl (16R,19S)-16-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate | 484024-39-7

• 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 (16R,19S)-16-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate
• CAS: 484024-39-7
• 化学式: C₄₆H₅₅N₅O₁₀
• 分子量: 837.97
• InChiKey: YWEXFCAJMYXNEW-NOCHOARKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  61
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 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 (16R,19S)-16-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成 methyl (16R,19S)-16-[4-(diaminomethylideneamino)butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-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88%的产率得到methyl (16R,19S)-16-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-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