methyl (18R,21S)-18-[4-[(2-methylpropan-2-yl)oxycarbonylamino]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 | 484024-45-5

• 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-[(2-methylpropan-2-yl)oxycarbonylamino]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: 484024-45-5
• 化学式: C₄₂H₄₉N₃O₈
• 分子量: 723.866
• InChiKey: PBMXZRQRIVWSNQ-SAIUNTKASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  53
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  141
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  methyl (18R,21S)-18-[4-[(2-methylpropan-2-yl)oxycarbonylamino]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 、 三氟乙酸 以 二氯甲烷 为溶剂， 反应 0.5h， 生成
  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：

  在 Grubbs catalyst first generation 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以77%的产率得到methyl (18R,21S)-18-[4-[(2-methylpropan-2-yl)oxycarbonylamino]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

文献信息

• Binaphthyl scaffolded peptoids via ring-closing metathesis reactions and their anti-bacterial activities
  作者：Adel Garas、John B. Bremner、Jonathan Coates、John Deadman、Paul A. Keller、Stephen G. Pyne、David I. Rhodes

  DOI：10.1016/j.bmcl.2009.04.046

  日期：2009.6

  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.