(1-{(S)-2-Carbamoyl-1-[2-(7-nitro-benzo[1,2,5]oxadiazol-4-ylamino)-ethylcarbamoyl]-ethylcarbamoyl}-cyclohexyl)-carbamic acid 9H-fluoren-9-ylmethyl ester | 849606-96-8

• 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: (1-{(S)-2-Carbamoyl-1-[2-(7-nitro-benzo[1,2,5]oxadiazol-4-ylamino)-ethylcarbamoyl]-ethylcarbamoyl}-cyclohexyl)-carbamic acid 9H-fluoren-9-ylmethyl ester
• CAS: 849606-96-8
• 化学式: C₃₄H₃₆N₈O₈
• 分子量: 684.709
• InChiKey: WTKHVTPPQZMUNP-SANMLTNESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.26
• 重原子数：
  50.0
• 可旋转键数：
  13.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  233.71
• 氢给体数：
  5.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  (1-{(S)-2-Carbamoyl-1-[2-(7-nitro-benzo[1,2,5]oxadiazol-4-ylamino)-ethylcarbamoyl]-ethylcarbamoyl}-cyclohexyl)-carbamic acid 9H-fluoren-9-ylmethyl ester 在 哌啶 作用下， 以 乙腈 为溶剂， 反应 1.0h， 以79%的产率得到(S)-2-[(1-Amino-cyclohexanecarbonyl)-amino]-N¹-[2-(7-nitro-benzo[1,2,5]oxadiazol-4-ylamino)-ethyl]-succinamide
  参考文献：
  名称：

  Utilization of a nitrobenzoxadiazole (NBD) fluorophore in the design of a Grb2 SH2 domain-binding peptide mimetic

  摘要：

  Fluorescence labeling has become a general technique for studying the intracellular accumulation and localization of exogenously administered materials. Reported herein is a low nanomolar affinity Grb2 SH2 domain-binding antagonist that utilizes the environmentally-sensitive nitrobenzoxadiazole (NBD) fluorophore as a naphthyl replacement. This novel agent should serve as a useful tool to visualize the actions of this class of Grb2 SH2 domain-binding antagonists in whole cell systems. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.017
• 作为产物：
  描述：

  {(S)-2-Carbamoyl-1-[2-(7-nitro-benzo[1,2,5]oxadiazol-4-ylamino)-ethylcarbamoyl]-ethyl}-carbamic acid tert-butyl ester 在 1-羟基苯并三唑 、 三氟乙酸 、 N,N'-二异丙基碳二亚胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 (1-{(S)-2-Carbamoyl-1-[2-(7-nitro-benzo[1,2,5]oxadiazol-4-ylamino)-ethylcarbamoyl]-ethylcarbamoyl}-cyclohexyl)-carbamic acid 9H-fluoren-9-ylmethyl ester
  参考文献：
  名称：

  Utilization of a nitrobenzoxadiazole (NBD) fluorophore in the design of a Grb2 SH2 domain-binding peptide mimetic

  摘要：

  Fluorescence labeling has become a general technique for studying the intracellular accumulation and localization of exogenously administered materials. Reported herein is a low nanomolar affinity Grb2 SH2 domain-binding antagonist that utilizes the environmentally-sensitive nitrobenzoxadiazole (NBD) fluorophore as a naphthyl replacement. This novel agent should serve as a useful tool to visualize the actions of this class of Grb2 SH2 domain-binding antagonists in whole cell systems. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.017