benzyl (R)-1-((2S,4R)-2-(((S)-6-amino-1-(benzo[d]oxazol-2-yl)-1-oxohexan-2-yl)carbamoyl)-4-(cyclopentylmethoxy)pyrrolidin-1-yl)-1-oxo-4-phenylbutan-2-ylcarbamate | 1094441-85-6

• 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: benzyl (R)-1-((2S,4R)-2-(((S)-6-amino-1-(benzo[d]oxazol-2-yl)-1-oxohexan-2-yl)carbamoyl)-4-(cyclopentylmethoxy)pyrrolidin-1-yl)-1-oxo-4-phenylbutan-2-ylcarbamate
• 英文别名: benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• CAS: 1094441-85-6
• 化学式: C₄₂H₅₁N₅O₇
• 分子量: 737.896
• InChiKey: PEQDPQMKXRCLBX-PGQTVUBTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  54
• 可旋转键数：
  19
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  166
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 benzyl (R)-1-((2S,4R)-2-(((S)-6-amino-1-(benzo[d]oxazol-2-yl)-1-oxohexan-2-yl)carbamoyl)-4-(cyclopentylmethoxy)pyrrolidin-1-yl)-1-oxo-4-phenylbutan-2-ylcarbamate
  参考文献：
  名称：

  Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design

  摘要：

  Structure-based design was utilized to guide the early stage optimization of a substrate-like inhibitor to afford potent peptidomimetic inhibitors of the channel-activating protease prostasin. The first X-ray crystal structures of prostasin with small molecule inhibitors bound to the active site are also reported.

  DOI：

  10.1016/j.bmcl.2008.08.029

文献信息

• Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design
  作者：David C. Tully、Agnès Vidal、Arnab K. Chatterjee、Jennifer A. Williams、Michael J. Roberts、H. Michael Petrassi、Glen Spraggon、Badry Bursulaya、Reynand Pacoma、Aaron Shipway、Andrew M. Schumacher、Henry Danahay、Jennifer L. Harris

  DOI：10.1016/j.bmcl.2008.08.029

  日期：2008.11

  Structure-based design was utilized to guide the early stage optimization of a substrate-like inhibitor to afford potent peptidomimetic inhibitors of the channel-activating protease prostasin. The first X-ray crystal structures of prostasin with small molecule inhibitors bound to the active site are also reported.