(3S)-3-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-[[4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]phenyl]methoxy]-5-oxopentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[2-[2-(ethyldisulfanyl)phenoxy]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid | 905995-12-2

• 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: (3S)-3-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-[[4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]phenyl]methoxy]-5-oxopentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[2-[2-(ethyldisulfanyl)phenoxy]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• CAS: 905995-12-2
• 化学式: C₅₈H₈₂N₈O₁₇S₂
• 分子量: 1227.46
• InChiKey: XQHPBQSGOABMLF-OMQZSHLRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.89
• 重原子数：
  85.0
• 可旋转键数：
  33.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  380.23
• 氢给体数：
  11.0
• 氢受体数：
  19.0

反应信息

• 作为反应物：
  描述：

  (3S)-3-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-[[4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]phenyl]methoxy]-5-oxopentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[2-[2-(ethyldisulfanyl)phenoxy]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid 、 Man(a1-3)[Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc1N 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以40%的产率得到
  参考文献：
  名称：

  Reiterative cysteine-based coupling leading to complex, homogeneous glycopeptides

  摘要：

  Reiterative approaches in the fashioning of erythropoietin-directed, polyglycosylated polypeptides are disclosed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2006.04.132
• 作为产物：
  描述：

  o-SSEt-phenol 在 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 为溶剂， 生成 (3S)-3-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-[[4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]phenyl]methoxy]-5-oxopentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[2-[2-(ethyldisulfanyl)phenoxy]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
  参考文献：
  名称：

  Reiterative cysteine-based coupling leading to complex, homogeneous glycopeptides

  摘要：

  Reiterative approaches in the fashioning of erythropoietin-directed, polyglycosylated polypeptides are disclosed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2006.04.132

文献信息

• Reiterative cysteine-based coupling leading to complex, homogeneous glycopeptides
  作者：Bin Wu、J. David Warren、Jiehao Chen、Gong Chen、Zihao Hua、Samuel J. Danishefsky

  DOI：10.1016/j.tetlet.2006.04.132

  日期：2006.7

  Reiterative approaches in the fashioning of erythropoietin-directed, polyglycosylated polypeptides are disclosed. (c) 2006 Elsevier Ltd. All rights reserved.