tert-butyl (S)-(1-((2-(3-(4-(1H-indol-3-yl)-1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-indol-1-yl)ethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate | 1370029-80-3

• 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 (S)-(1-((2-(3-(4-(1H-indol-3-yl)-1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-indol-1-yl)ethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate
• CAS: 1370029-80-3
• 化学式: C₃₇H₃₇N₅O₅
• 分子量: 631.731
• InChiKey: MKSAFKKNTJEVCC-LJAQVGFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.28
• 重原子数：
  47.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  125.53
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (S)-(1-((2-(3-(4-(1H-indol-3-yl)-1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-indol-1-yl)ethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以83.3%的产率得到(S)-N-(2-(3-(4-(1H-indol-3-yl)-1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-indol-1-yl)ethyl)-2-amino-3-phenylpropanamide
  参考文献：
  名称：

  Synthesis and cytotoxic activities of a series of novel N-methylbisindolylmaleimide amino acid ester conjugates

  摘要：

  A series of novel N-methylbisindolylmaleimides and natural amino acid conjugates were synthesized and evaluated for their inhibitory activity against six tumor cell lines. Most of the compounds exhibited moderate in vitro cytotoxic activities in the range of 10-100 mu mol/L. (C) 2012 Zhan Zhu Liu. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2012.01.033
• 作为产物：
  描述：

  N-methyl-3,4-dibromopyrrole 在 4-二甲氨基吡啶 、 硝酸 、 sodium hydride 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 lithium hexamethyldisilazane 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 tert-butyl (S)-(1-((2-(3-(4-(1H-indol-3-yl)-1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-indol-1-yl)ethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate
  参考文献：
  名称：

  Synthesis and cytotoxic activities of a series of novel N-methylbisindolylmaleimide amino acid ester conjugates

  摘要：

  A series of novel N-methylbisindolylmaleimides and natural amino acid conjugates were synthesized and evaluated for their inhibitory activity against six tumor cell lines. Most of the compounds exhibited moderate in vitro cytotoxic activities in the range of 10-100 mu mol/L. (C) 2012 Zhan Zhu Liu. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2012.01.033