3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(5-hydroxy-pentyl)-2-oxo-[1,3]diazepan-1-ylmethyl]-benzoic acid ethyl ester | 167824-65-9

• 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: 3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(5-hydroxy-pentyl)-2-oxo-[1,3]diazepan-1-ylmethyl]-benzoic acid ethyl ester
• 英文别名: Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester；ethyl 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-1,3-diazepan-1-yl]methyl]benzoate
• CAS: 167824-65-9
• 化学式: C₃₄H₄₂N₂O₆
• 分子量: 574.717
• InChiKey: IZMLLFHMZHNYNG-ZRTHHSRSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  42
• 可旋转键数：
  14
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  111
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-((四氢吡喃-2-基)氧基)-1-溴戊烷 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(5-hydroxy-pentyl)-2-oxo-[1,3]diazepan-1-ylmethyl]-benzoic acid ethyl ester
  参考文献：
  名称：

  Functionalized aliphatic P2/P2′ analogs of HIV-1 protease inhibitor DMP323

  摘要：

  A series of analogs of HIV protease inhibitor DMP323 containing functionalized aliphatic P2/P2' groups was prepared and evaluated for HN protease inhibition and antiviral activity in a cell-based assay. Asymmetric compounds with a 5-hydroxypentyl substituent at P2 and a benzylic substituent at P2' showed increased potency over the corresponding symmetrically substituted analogs. (C) 1997 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00165-0

文献信息

• Functionalized aliphatic P2/P2′ analogs of HIV-1 protease inhibitor DMP323
  作者：Joanne M. Smallheer、Robert J. McHugh、Chong-Hwan Chang、Robert F. Kaltenbach、Tabitha V. Worley、Ronald M. Klabe、Lee T. Bacheler、Marlene M. Rayner、Susan Erickson-Viitanen、Steven P. Seitz

  DOI：10.1016/s0960-894x(97)00165-0

  日期：1997.6

  A series of analogs of HIV protease inhibitor DMP323 containing functionalized aliphatic P2/P2' groups was prepared and evaluated for HN protease inhibition and antiviral activity in a cell-based assay. Asymmetric compounds with a 5-hydroxypentyl substituent at P2 and a benzylic substituent at P2' showed increased potency over the corresponding symmetrically substituted analogs. (C) 1997 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd.