tert-butyl ((2S,3S,5S)-5-((3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl)-3-((tert-butyldimethylsilyl)oxy)-1-(isopropyl(4-methoxy-3-(3-methoxypropoxy)benzyl)amino)-6-methylheptan-2-yl)carbamate | 1187941-53-2

• 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: tert-butyl ((2S,3S,5S)-5-((3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl)-3-((tert-butyldimethylsilyl)oxy)-1-(isopropyl(4-methoxy-3-(3-methoxypropoxy)benzyl)amino)-6-methylheptan-2-yl)carbamate
• CAS: 1187941-53-2
• 化学式: C₄₀H₇₄N₄O₈Si
• 分子量: 767.135
• InChiKey: DBXOOHZCUAJDTH-PHDGFQFKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.89
• 重原子数：
  53.0
• 可旋转键数：
  22.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  150.68
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  tert-butyl ((2S,3S,5S)-5-((3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl)-3-((tert-butyldimethylsilyl)oxy)-1-(isopropyl(4-methoxy-3-(3-methoxypropoxy)benzyl)amino)-6-methylheptan-2-yl)carbamate 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 以63%的产率得到tert-butyl ((2S,3S,5S)-5-((3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl)-3-hydroxy-1-(isopropyl(4-methoxy-3-(3-methoxypropoxy)benzyl)amino)-6-methylheptan-2-yl)carbamate
  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
• 作为产物：
  描述：

  tert-butyl ((2S,3S,5S)-5-((3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl)-3-((tert-butyldimethylsilyl)oxy)-1-(isopropylamino)-6-methylheptan-2-yl)carbamate 、 2-(3-甲氧基丙氧基)-4-溴甲基-1-甲氧基苯甲醚 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以50%的产率得到tert-butyl ((2S,3S,5S)-5-((3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl)-3-((tert-butyldimethylsilyl)oxy)-1-(isopropyl(4-methoxy-3-(3-methoxypropoxy)benzyl)amino)-6-methylheptan-2-yl)carbamate
  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