(4α,5α,6β,7β)-3,3'-[(tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene)]bis[benzoic acid] dihydrazide | 153183-55-2

• 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: (4α,5α,6β,7β)-3,3'-[(tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene)]bis[benzoic acid] dihydrazide
• 英文别名: Benzoic acid, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis-, dihydrazide；3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-(hydrazinecarbonyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzohydrazide
• CAS: 153183-55-2
• 化学式: C₃₅H₃₈N₆O₅
• 分子量: 622.724
• InChiKey: AKSONJGXCNANNF-ZRTHHSRSSA-N

物化性质

• 密度：
  1.339±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  46
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  174
• 氢给体数：
  6
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (4R,5S,6S,7R)-hexahydro-5,6-O-isopropylidene-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-one 在 盐酸 、 sodium hydride 、 肼 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 88.5h， 生成 (4α,5α,6β,7β)-3,3'-[(tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene)]bis[benzoic acid] dihydrazide
  参考文献：
  名称：

  HIV Protease Inhibitory Bis-benzamide Cyclic Ureas:  A Quantitative Structure−Activity Relationship Analysis

  摘要：

  A series of N,N'-disubstituted cyclic urea 3-benzamides has been synthesized and evaluated for HIV protease inhibition and antiviral activity. Some of these benzamides have been shown to be potent inhibitors of HIV protease with K-i < 0.050 nM and IC90 < 20 nM for viral replication and, as such, may be useful in the treatment of AIDS. The synthesis and quantitative structure-activity relationship for this benzamide series will be discussed.

  DOI：

  10.1021/jm9602773

文献信息

• HIV Protease Inhibitory Bis-benzamide Cyclic Ureas:  A Quantitative Structure−Activity Relationship Analysis
  作者：Wendell W. Wilkerson、Emeka Akamike、Walter W. Cheatham、Andrea Y. Hollis、R. Dale Collins、Indawati DeLucca、Patrick Y. S. Lam、Yu Ru

  DOI：10.1021/jm9602773

  日期：1996.1.1

  A series of N,N'-disubstituted cyclic urea 3-benzamides has been synthesized and evaluated for HIV protease inhibition and antiviral activity. Some of these benzamides have been shown to be potent inhibitors of HIV protease with K-i < 0.050 nM and IC90 < 20 nM for viral replication and, as such, may be useful in the treatment of AIDS. The synthesis and quantitative structure-activity relationship for this benzamide series will be discussed.