{(1S,2S)-4-Butylcarbamoyl-1-[(S)-2-(4-tert-butyl-3-hydroxy-benzyl)-3-methyl-butyl]-2-hydroxy-pentyl}-carbamic acid tert-butyl ester | 198641-74-6

• 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: {(1S,2S)-4-Butylcarbamoyl-1-[(S)-2-(4-tert-butyl-3-hydroxy-benzyl)-3-methyl-butyl]-2-hydroxy-pentyl}-carbamic acid tert-butyl ester
• 英文别名: N-tert-butoxycarbonyl-2(R,S)-methyl-4(S)-hydroxy-5(S)-amino-7(S)-isopropyl-8-(3-hydroxy-4-tert-butyl-phenyl)-octanoic acid (N-butyl)amide；tert-butyl N-[(4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
• CAS: 198641-74-6
• 化学式: C₃₁H₅₄N₂O₅
• 分子量: 534.78
• InChiKey: YPTQDRYZRSYMOB-NHKOUTPASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  38
• 可旋转键数：
  16
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  108
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  {(1S,2S)-4-Butylcarbamoyl-1-[(S)-2-(4-tert-butyl-3-hydroxy-benzyl)-3-methyl-butyl]-2-hydroxy-pentyl}-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide
  参考文献：
  名称：

  Design and synthesis of novel 2,7-dialkyl substituted 5(S)-amino-4(S)-hydroxy-8-phenyl-octanecarboxamides as in vitro potent peptidomimetic inhibitors of human renin

  摘要：

  Novel low-molecular weight transition-state peptidomimetic renin inhibitors characterized by an all-carbon X-phenyl substituted octanecarboxamide skeleton have been discovered based on a topographical design approach. The in vitro most potent inhibitors 21, 25 and 26 incorporating a strong H-bond acceptor group linked to the benzyl spacer of the (P-3-P-1)-unit had IC(50)s in the low nanomolar range against human renin. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10067-1
• 作为产物：
  描述：

  2(R)-isopropyl-3-(3-hydroxy-4-tert-butyl-phenyl)-propanol 在 palladium on activated charcoal 三异丙氧基氯化钛 、 N-溴代丁二酰亚胺(NBS) 、 正丁基锂 、 氢气 、 二异丁基氢化铝 、 caesium carbonate 、 三苯基膦 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 {(1S,2S)-4-Butylcarbamoyl-1-[(S)-2-(4-tert-butyl-3-hydroxy-benzyl)-3-methyl-butyl]-2-hydroxy-pentyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Design and synthesis of novel 2,7-dialkyl substituted 5(S)-amino-4(S)-hydroxy-8-phenyl-octanecarboxamides as in vitro potent peptidomimetic inhibitors of human renin

  摘要：

  Novel low-molecular weight transition-state peptidomimetic renin inhibitors characterized by an all-carbon X-phenyl substituted octanecarboxamide skeleton have been discovered based on a topographical design approach. The in vitro most potent inhibitors 21, 25 and 26 incorporating a strong H-bond acceptor group linked to the benzyl spacer of the (P-3-P-1)-unit had IC(50)s in the low nanomolar range against human renin. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10067-1

文献信息

• .delta.-amino-.gamma.-hydroxy-.omega.-aryl-alkanoic acid amides
  申请人：Ciba-Geigy Corporation

  公开号：US05646143A1

  公开（公告）日：1997-07-08

  .delta.-Amino-.gamma.-hydroxy-.omega.-aryl-alkanoic acid amides of formula I ##STR1##

  化学式为I的.delta.-氨基-.gamma.-羟基-.omega.-芳基-烷基酰胺
• .delta.-amino-.gamma.-hydroxy-.omega.-aryl-alkanoic acids
  申请人：Ciba-Geigy Corporation

  公开号：US05654445A1

  公开（公告）日：1997-08-05

  .delta.-Amino-.gamma.-hydroxy-.omega.-aryl-alkanoic acid amides of formula I ##STR1## and the salts thereof, have renin-inhibiting properties and can be used as antihypertensive medicinal active ingredients.

  I式化合物及其盐，其中，.delta.-氨基-.gamma.-羟基-.ω.-芳基-脂肪酸酰胺，具有抑制肾素的作用，可用作降血压药物的活性成分。
• Azido containing tetrahydro furan compounds
  申请人：Novartis Corporation

  公开号：US05705658A1

  公开（公告）日：1998-01-06

  .delta.-Amino-.gamma.-hydroxy-.omega.-aryl-alkanoic acid amides of formula I ##STR1## and the salts thereof, have renin-inhibiting properties and can be used as antihypertensive medicinal active ingredients.

  化学式为I的.delta.-氨基-.gamma.-羟基-.ω-芳基-烷基酰胺及其盐具有抑制肾素的作用，可用作降压药物的活性成分。