(4S,8S,12R,16S,20S,24R,28S)-16-(3-aminopropyl)-4-(carboxymethyl)-28-((S)-3-((R)-3-((S)-3,6-diaminohexanamido)-4-methylpentanamido)butanamido)-12,24-diisopropyl-8,20-dimethyl-6,10,14,18,22,26-hexaoxo-5,9,13,17,21,25-hexaazahentriacontanedioic acid | 1147129-84-7

• 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: (4S,8S,12R,16S,20S,24R,28S)-16-(3-aminopropyl)-4-(carboxymethyl)-28-((S)-3-((R)-3-((S)-3,6-diaminohexanamido)-4-methylpentanamido)butanamido)-12,24-diisopropyl-8,20-dimethyl-6,10,14,18,22,26-hexaoxo-5,9,13,17,21,25-hexaazahentriacontanedioic acid
• CAS: 1147129-84-7
• 化学式: C₅₄H₉₈N₁₂O₁₅
• 分子量: 1155.44
• InChiKey: RREDMUJFSYDUPN-HLIWIMNRSA-N

物化性质

• 沸点：
  1488.2±65.0 °C(predicted)
• 密度：
  1.187±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  81.0
• 可旋转键数：
  44.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  451.86
• 氢给体数：
  15.0
• 氢受体数：
  15.0

反应信息

• 作为产物：
  描述：

  、 Fmoc-L-beta-高缬氨酸 、 9-芴甲氧羰基-L-beta-高丙氨酸 、 Fmoc-L-beta-高谷氨酸 6-叔丁酯 、 (S)-6-Amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-hexanoic acid 在 哌啶 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 1-羟基苯并三唑 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.23h， 生成 (4S,8S,12R,16S,20S,24R,28S)-16-(3-aminopropyl)-4-(carboxymethyl)-28-((S)-3-((R)-3-((S)-3,6-diaminohexanamido)-4-methylpentanamido)butanamido)-12,24-diisopropyl-8,20-dimethyl-6,10,14,18,22,26-hexaoxo-5,9,13,17,21,25-hexaazahentriacontanedioic acid
  参考文献：
  名称：

  β-Peptides with improved affinity for hDM2 and hDMX

  摘要：

  We previously described a series of 3(14)-helical beta-peptides that bind the hDM2 protein and inhibit its interaction with a p53-derived peptide in vitro. Here we present a detailed characterization of the interaction of these peptides with hDM2 and report two new beta-peptides in which non-natural side chains have been substituted into the hDM2-recognition epitope. These peptides feature both improved affinity and inhibitory potency in fluorescence polarization and ELISA assays. Additionally, one of the new beta-peptides also binds the hDM2- related protein, hDMX, which has been identified as another key therapeutic target for activation of the p53 pathway in tumors. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.01.039