(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-(2-acetamido-2-methyl-propanoyl)-4-hydroxy-pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]pentanediamide

• 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)-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-(2-acetamido-2-methyl-propanoyl)-4-hydroxy-pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]pentanediamide
• 英文别名: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
• 化学式: C₃₃H₅₉N₇O₉
• 分子量: 697.873
• InChiKey: KHHAXNSKCUFZGV-UTHITJIJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  49
• 可旋转键数：
  19
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  249
• 氢给体数：
  8
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  Boc-L-羟脯氨酸 在 盐酸 、 锂硼氢 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 3.0h， 生成 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-(2-acetamido-2-methyl-propanoyl)-4-hydroxy-pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]pentanediamide
  参考文献：
  名称：

  Synthesis and structure–activity relationships of the halovirs, antiviral natural products from a marine-derived fungus

  摘要：

  The halovirs are linear, lipophilic peptides produced by a marine-derived fungus of the genus Seytalidium. We recently reported that these molecules possess potent in vitro activity against the herpes simplex viruses I and 2. Here we present structure-activity relationships defining key structural elements for optimal viral inhibition. Results demonstrate that an N-alpha-acyl chain of at least 14 carbons and an Aib-Pro dipeptide are critical for maintaining the antiviral activity. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.06.044

文献信息

• Synthesis and structure–activity relationships of the halovirs, antiviral natural products from a marine-derived fungus
  作者：David C. Rowley、Sara Kelly、Paul Jensen、William Fenical

  DOI：10.1016/j.bmc.2004.06.044

  日期：2004.9

  The halovirs are linear, lipophilic peptides produced by a marine-derived fungus of the genus Seytalidium. We recently reported that these molecules possess potent in vitro activity against the herpes simplex viruses I and 2. Here we present structure-activity relationships defining key structural elements for optimal viral inhibition. Results demonstrate that an N-alpha-acyl chain of at least 14 carbons and an Aib-Pro dipeptide are critical for maintaining the antiviral activity. (C) 2004 Elsevier Ltd. All rights reserved.