(4R)-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(pentanoylamino)-2-phenylacetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide | 1040199-22-1

• 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)-3,3-dimethyl-2-[[(2S)-2-(pentanoylamino)-2-phenylacetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
• CAS: 1040199-22-1
• 化学式: C₃₉H₅₇N₅O₆S
• 分子量: 723.977
• InChiKey: UFUCCZQWSVOCMC-VYIXFUBHSA-N

物化性质

• 沸点：
  1012.8±65.0 °C(Predicted)
• 密度：
  1.158±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  51
• 可旋转键数：
  17
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 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：

  (4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-Azanyl-2-Phenyl-Ethanoyl]amino]-3,3-Dimethyl-Butanoyl]amino]-2-Hydroxy-4-Phenyl-Butanoyl]-5,5-Dimethyl-N-(2-Methylpropyl)-1,3-Thiazolidine-4-Carboxamide 、 正戊酸 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)-3,3-dimethyl-2-[[(2S)-2-(pentanoylamino)-2-phenylacetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
  参考文献：
  名称：

  Synthesis and activity of tetrapeptidic HTLV-I protease inhibitors possessing different P3-cap moieties

  摘要：

  The causative agent behind adult T-cell leukemia and tropical spastic paraparesis/HTLV-I-associated myelopathy is the human T-cell leukemia virus type 1 (HTLV-I). Tetrapeptidic HTLV-I protease inhibitors were designed on a previously reported potent inhibitor KNI-10516, with modifications at the P-3-cap moieties. All the inhibitors showed high HIV-1 protease inhibitory activity (over 98% inhibition at 50 nM) and most exhibited highly potent inhibition against HTLV-I protease (IC50 values were less than 100 nM). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.03.055