N-((S)-1-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-4-methylpentanamide | 894147-63-8

• 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: N-((S)-1-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-4-methylpentanamide
• 英文别名: N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
• CAS: 894147-63-8
• 化学式: C₂₀H₃₄N₆O₃S
• 分子量: 438.594
• InChiKey: DRLSMTKZRMEBMA-HOCLYGCPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  30
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  181
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-((S)-1-(((S)-5-(3-((4-methoxy-2,3,6-trimethylphenyl)sulfonyl)guanidino)-1-oxo-1-(thiazol-2-yl)pentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)-4-methylpentanamide 在 茴香硫醚 、 水 、 三氟乙酸 作用下， 反应 3.0h， 生成 N-((S)-1-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-4-methylpentanamide
  参考文献：
  名称：

  Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an α-ketothiazole arginine

  摘要：

  Using an alpha-ketothiazole arginine moiety as a key recognition element, a series of small peptidomimetic molecules was designed and synthesized, and their co-crystal structures with factor XIa were Studied in an effort to develop smaller, less peptidic inhibitors as antithrombotic agents. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.052

文献信息

• Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an α-ketothiazole arginine
  作者：Hongfeng Deng、Thomas D. Bannister、Lei Jin、Robert E. Babine、Jesse Quinn、Pamela Nagafuji、Cassandra A. Celatka、Jian Lin、Tsvetelina I. Lazarova、Michael J. Rynkiewicz、Frank Bibbins、Pramod Pandey、Joan Gorga、Harold V. Meyers、Sherin S. Abdel-Meguid、James E. Strickler

  DOI：10.1016/j.bmcl.2006.02.052

  日期：2006.6

  Using an alpha-ketothiazole arginine moiety as a key recognition element, a series of small peptidomimetic molecules was designed and synthesized, and their co-crystal structures with factor XIa were Studied in an effort to develop smaller, less peptidic inhibitors as antithrombotic agents. (c) 2006 Elsevier Ltd. All rights reserved.