(2S,3S,5S)-2-(2,6-Dimethylphenoxyacetyl)amino-3-hydroxy-5-[2S-(1-tetrahydro-pyrimid-2-onyl)-3-methylbutanoyl]amino-1-phenyl-6-methylheptane | 192725-41-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S,3S,5S)-2-(2,6-Dimethylphenoxyacetyl)amino-3-hydroxy-5-[2S-(1-tetrahydro-pyrimid-2-onyl)-3-methylbutanoyl]amino-1-phenyl-6-methylheptane
• 英文别名: (2S)-N-[(3R,5S,6S)-6-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-hydroxy-2-methyl-7-phenylheptan-3-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
• CAS: 192725-41-0
• 化学式: C₃₃H₄₈N₄O₅
• 分子量: 580.768
• InChiKey: BVFDLUZVMBYSDL-KGVZJERPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  42
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  120
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (2S,3S,5S)-2-(2,6-dimethylphenoxyacetyl)amino-3-hydroxy-5-(t-butyloxycarbonylamino)-1-phenyl-6-methylheptane 在 三氟乙酸 作用下， 生成 (2S,3S,5S)-2-(2,6-Dimethylphenoxyacetyl)amino-3-hydroxy-5-[2S-(1-tetrahydro-pyrimid-2-onyl)-3-methylbutanoyl]amino-1-phenyl-6-methylheptane
  参考文献：
  名称：

  Novel lopinavir analogues incorporating non-Aromatic P-1 side chains—Synthesis and structure–Activity relationships

  摘要：

  The HIV protease inhibitor Lopinavir has a pseudosymmetric core unit incorporating benzyl groups at both P-1, P-1' positions. A series of analogues incorporating non-aromatic side chains at the P-1 position were synthesized and the structure-activity relationships explored. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00643-1

文献信息

• Retroviral protease inhibiting compounds
  申请人：Abbott Laboratories

  公开号：EP1170289A2

  公开（公告）日：2002-01-09

  A compound comprising a substituent of the formula (II) is disclosed as an HIV protease inhibitor. Intermediates for making such compounds and processes for making such intermediates are also disclosed.

  披露了一种包含公式（II）取代基的化合物，作为一种HIV蛋白酶抑制剂。还披露了用于制造此类化合物的中间体以及制造此类中间体的过程。
• Novel lopinavir analogues incorporating non-Aromatic P-1 side chains—Synthesis and structure–Activity relationships
  作者：Hing L Sham、Chen Zhao、Leping Li、David A Betebenner、Ayda Saldivar、Sudthida Vasavanonda、Dale J Kempf、Jacob J Plattner、Daniel W Norbeck

  DOI：10.1016/s0960-894x(02)00643-1

  日期：2002.11

  The HIV protease inhibitor Lopinavir has a pseudosymmetric core unit incorporating benzyl groups at both P-1, P-1' positions. A series of analogues incorporating non-aromatic side chains at the P-1 position were synthesized and the structure-activity relationships explored. (C) 2002 Elsevier Science Ltd. All rights reserved.