(S)-2-[(R)-2-(3-chloro-phenyl)-2-hydroxy-acetylamino]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide | 776305-77-2

• 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: (S)-2-[(R)-2-(3-chloro-phenyl)-2-hydroxy-acetylamino]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide
• 英文别名: (2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide
• CAS: 776305-77-2
• 化学式: C₂₂H₂₉ClN₆O₄S
• 分子量: 509.029
• InChiKey: MVCIZAJAEQZGMJ-YESZJQIVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  34
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  201
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (S)-2-((R)-2-(3-chlorophenyl)-2-hydroxyacetamido)-N-((S)-5-(3-((4-methoxy-2,3,6-trimethylphenyl)sulfonyl)guanidino)-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-3-methylbutanamide 在 茴香硫醚 、 水 、 三氟乙酸 作用下， 反应 3.0h， 生成 (S)-2-[(R)-2-(3-chloro-phenyl)-2-hydroxy-acetylamino]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide
  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.