tert-butyl (4S,7S,10S,13S)-4-(2-(tert-butoxy)-2-oxoethyl)-7-(3-(tert-butoxy)-3-oxopropyl)-10-isopropyl-13-((3'-(morpholine-4-carboxamido)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl)carbamoyl)-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oate | 628302-79-4

• 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 (4S,7S,10S,13S)-4-(2-(tert-butoxy)-2-oxoethyl)-7-(3-(tert-butoxy)-3-oxopropyl)-10-isopropyl-13-((3'-(morpholine-4-carboxamido)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl)carbamoyl)-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oate
• CAS: 628302-79-4
• 化学式: C₅₇H₇₃N₇O₁₆
• 分子量: 1112.24
• InChiKey: SULUMMIYGGQOOY-BYTLXTOVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.26
• 重原子数：
  80.0
• 可旋转键数：
  18.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  301.5
• 氢给体数：
  6.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (4S,7S,10S,13S)-4-(2-(tert-butoxy)-2-oxoethyl)-7-(3-(tert-butoxy)-3-oxopropyl)-10-isopropyl-13-((3'-(morpholine-4-carboxamido)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl)carbamoyl)-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oate 在 苯甲醚 、 三氟乙酸 作用下， 以 氯仿 为溶剂， 以52%的产率得到
  参考文献：
  名称：

  N-DEVD-N′-morpholinecarbonyl-rhodamine 110: novel caspase-3 fluorogenic substrates for cell-based apoptosis assay

  摘要：

  A novel caspase-3 substrate N-Ac-DEVD-N'-MC-R110, which is a fluorogenic substrate cleavable in a single step, has been prepared. It has a significantly higher enzyme turnover rate and sensitivity for detecting caspase-3 activity both in solution and living cells than existing fluorogenic substrates. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.081
• 作为产物：
  描述：

  tert-butyl (3S)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-((3'-(morpholine-4-carboxamido)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl)amino)-4-oxobutanoate 在 哌啶 、 吡啶 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl (4S,7S,10S,13S)-4-(2-(tert-butoxy)-2-oxoethyl)-7-(3-(tert-butoxy)-3-oxopropyl)-10-isopropyl-13-((3'-(morpholine-4-carboxamido)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl)carbamoyl)-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oate
  参考文献：
  名称：

  N-DEVD-N′-morpholinecarbonyl-rhodamine 110: novel caspase-3 fluorogenic substrates for cell-based apoptosis assay

  摘要：

  A novel caspase-3 substrate N-Ac-DEVD-N'-MC-R110, which is a fluorogenic substrate cleavable in a single step, has been prepared. It has a significantly higher enzyme turnover rate and sensitivity for detecting caspase-3 activity both in solution and living cells than existing fluorogenic substrates. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.081