[(S)-1-(3-{7,12-Bis-[3-((S)-2-tert-butoxycarbonylamino-4-methyl-pentanoylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester | 261159-66-4

• 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: [(S)-1-(3-{7,12-Bis-[3-((S)-2-tert-butoxycarbonylamino-4-methyl-pentanoylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
• CAS: 261159-66-4
• 化学式: C₆₆H₁₀₂N₆O₁₅
• 分子量: 1219.57
• InChiKey: WMJCMTWEBLERBK-HTZDTEJJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.27
• 重原子数：
  87.0
• 可旋转键数：
  30.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  257.67
• 氢给体数：
  6.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  [(S)-1-(3-{7,12-Bis-[3-((S)-2-tert-butoxycarbonylamino-4-methyl-pentanoylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 乙醚 、 氯仿 为溶剂， 生成 (S)-2-Amino-4-methyl-pentanoic acid (3-{7,12-bis-[3-((S)-2-amino-4-methyl-pentanoylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propyl)-amide
  参考文献：
  名称：

  Solution phase combinatorial chemistry using cyclotriveratrylene-based tripodal scaffolds

  摘要：

  A library consisting of 40 cyclotriveratrylene-based tripodal scaffold molecules was constructed by O-alkylation of the CTV-triol followed by coupling of one or two amino acids; apart from the wash steps in the work-up the reaction products did not require additional purification. Preliminary screening experiments revealed that a dansylated receptor molecule selectively bound N-acylated dipeptides, (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)01979-6
• 作为产物：
  描述：

  2,7,12-trimethoxy-3,8,13-tris(N-Boc-aminopropoxy)-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene 在 盐酸 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 乙醚 、 二氯甲烷 、 氯仿 为溶剂， 生成 [(S)-1-(3-{7,12-Bis-[3-((S)-2-tert-butoxycarbonylamino-4-methyl-pentanoylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Solution phase combinatorial chemistry using cyclotriveratrylene-based tripodal scaffolds

  摘要：

  A library consisting of 40 cyclotriveratrylene-based tripodal scaffold molecules was constructed by O-alkylation of the CTV-triol followed by coupling of one or two amino acids; apart from the wash steps in the work-up the reaction products did not require additional purification. Preliminary screening experiments revealed that a dansylated receptor molecule selectively bound N-acylated dipeptides, (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)01979-6