(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide | 1061337-94-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• CAS: 1061337-94-7
• 化学式: C₄₀H₅₉N₅O₆S
• 分子量: 738.004
• InChiKey: XMKOMYREBGHFOJ-DYFQPDDQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  52
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  182
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  KNI-10680 、 三甲基乙酸 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 15.0h， 以59%的产率得到(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
  参考文献：
  名称：

  Locking the two ends of tetrapeptidic HTLV-I protease inhibitors inside the enzyme

  摘要：

  Adult T-cell leukemia and tropical spastic paraparesis/ HTLV-I-associated myelopathy are only some of the more common end results of an infection with a human T-cell leukemia virus type 1 (HTLV-I). Expanding from our previous reports, we synthesized all different permutations of tetrapeptidic HTLV-I protease inhibitors using at least eight P3-cap and five P(1)'-cap moieties. The inhibitors exhibited over 97% inhibition against HIV-1 protease and a wide range of inhibitory activity against HTLV-I protease. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.05.052

文献信息

• Locking the two ends of tetrapeptidic HTLV-I protease inhibitors inside the enzyme
  作者：Meihui Zhang、Jeffrey-Tri Nguyen、Henri-Obadja Kumada、Tooru Kimura、Maosheng Cheng、Yoshio Hayashi、Yoshiaki Kiso

  DOI：10.1016/j.bmc.2008.05.052

  日期：2008.7

  Adult T-cell leukemia and tropical spastic paraparesis/ HTLV-I-associated myelopathy are only some of the more common end results of an infection with a human T-cell leukemia virus type 1 (HTLV-I). Expanding from our previous reports, we synthesized all different permutations of tetrapeptidic HTLV-I protease inhibitors using at least eight P3-cap and five P(1)'-cap moieties. The inhibitors exhibited over 97% inhibition against HIV-1 protease and a wide range of inhibitory activity against HTLV-I protease. (c) 2008 Elsevier Ltd. All rights reserved.