methyl 3-(5-((5-((tert-butoxycarbonyl)amino)-9,9-dimethyl-7-oxo-3,8-dioxa-4,6-diazadec-5-en-1-yl)oxy)-1H-indole-2-carboxamido)-2-(phenylsulfonamido)propanoate | 762242-02-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: methyl 3-(5-((5-((tert-butoxycarbonyl)amino)-9,9-dimethyl-7-oxo-3,8-dioxa-4,6-diazadec-5-en-1-yl)oxy)-1H-indole-2-carboxamido)-2-(phenylsulfonamido)propanoate
• CAS: 762242-02-4
• 化学式: C₃₂H₄₂N₆O₁₁S
• 分子量: 718.785
• InChiKey: DIWSCXJYVLBRII-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.13
• 重原子数：
  50.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  224.84
• 氢给体数：
  5.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  methyl 3-(5-((5-((tert-butoxycarbonyl)amino)-9,9-dimethyl-7-oxo-3,8-dioxa-4,6-diazadec-5-en-1-yl)oxy)-1H-indole-2-carboxamido)-2-(phenylsulfonamido)propanoate 在 lithium hydroxide 作用下， 以 甲醇 为溶剂， 以97%的产率得到3-(5-((5-((tert-butoxycarbonyl)amino)-9,9-dimethyl-7-oxo-3,8-dioxa-4,6-diazadec-5-en-1-yl)oxy)-1H-indole-2-carboxamido)-2-(phenylsulfonamido)propanoic acid
  参考文献：
  名称：

  Design, synthesis, and biochemical evaluation of novel αvβ3 integrin ligands

  摘要：

  Studies on integrin alpha(v)beta(3) have implicated this receptor in a number of pathologies. In this article we describe some of our initial efforts to design small molecules alpha(v)beta(3) ligands incorporating an indole core template and an oxyguanidine as basic ending. Synthesis, biochemical activity and pharmacological properties are analyzed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.017
• 作为产物：
  描述：

  5-(2-Hydroxy-ethoxy)-1H-indole-2-carboxylic acid methyl ester 在 lithium hydroxide 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 三苯基膦 、 甲胺 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 methyl 3-(5-((5-((tert-butoxycarbonyl)amino)-9,9-dimethyl-7-oxo-3,8-dioxa-4,6-diazadec-5-en-1-yl)oxy)-1H-indole-2-carboxamido)-2-(phenylsulfonamido)propanoate
  参考文献：
  名称：

  Design, synthesis, and biochemical evaluation of novel αvβ3 integrin ligands

  摘要：

  Studies on integrin alpha(v)beta(3) have implicated this receptor in a number of pathologies. In this article we describe some of our initial efforts to design small molecules alpha(v)beta(3) ligands incorporating an indole core template and an oxyguanidine as basic ending. Synthesis, biochemical activity and pharmacological properties are analyzed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.017