N-((2S,3S,5R)-6-(butylamino)-3-hydroxy-1-(isopropylamino)-5-methyl-6-oxohexan-2-yl)-4-methoxy-3-(3-methoxypropoxy)benzamide | 1187941-40-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-((2S,3S,5R)-6-(butylamino)-3-hydroxy-1-(isopropylamino)-5-methyl-6-oxohexan-2-yl)-4-methoxy-3-(3-methoxypropoxy)benzamide
• 英文别名: N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-(propan-2-ylamino)hexan-2-yl]-4-methoxy-3-(3-methoxypropoxy)benzamide
• CAS: 1187941-40-7
• 化学式: C₂₆H₄₅N₃O₆
• 分子量: 495.66
• InChiKey: UZGIBNFOFCCMRH-HJNYFJLDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  35
• 可旋转键数：
  18
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  118
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  以 二甲基亚砜 为溶剂， 反应 1.0h， 生成 N-((2S,3S,5R)-6-(butylamino)-3-hydroxy-1-(isopropylamino)-5-methyl-6-oxohexan-2-yl)-4-methoxy-3-(3-methoxypropoxy)benzamide
  参考文献：
  名称：

  The P1 N-isopropyl motif bearing hydroxyethylene dipeptide isostere analogues of aliskiren are in vitro potent inhibitors of the human aspartyl protease renin

  摘要：

  Novel nonpeptide small molecule renin inhibitors bearing an N-isopropyl P-1 motif were designed based on initial lead structures 1 and aliskiren (2). (P-3-P-1)-Benzamide derivatives such as 9a and 34, as well as the corresponding P-1 basic tertiary amine derivatives 10 and 35 were found to display low nanomolar inhibition against human renin in vitro. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.128

文献信息

• The P1 N-isopropyl motif bearing hydroxyethylene dipeptide isostere analogues of aliskiren are in vitro potent inhibitors of the human aspartyl protease renin
  作者：Yasuchika Yamaguchi、Keith Menear、Nissim-Claude Cohen、Robert Mah、Frédéric Cumin、Christian Schnell、Jeanette M. Wood、Jürgen Maibaum

  DOI：10.1016/j.bmcl.2009.05.128

  日期：2009.8

  Novel nonpeptide small molecule renin inhibitors bearing an N-isopropyl P-1 motif were designed based on initial lead structures 1 and aliskiren (2). (P-3-P-1)-Benzamide derivatives such as 9a and 34, as well as the corresponding P-1 basic tertiary amine derivatives 10 and 35 were found to display low nanomolar inhibition against human renin in vitro. (C) 2009 Elsevier Ltd. All rights reserved.