tert-butyl N-[2-[[6,13,20-trimethoxy-12,19-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl]carbamate | 261159-49-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: tert-butyl N-[2-[[6,13,20-trimethoxy-12,19-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl]carbamate
• CAS: 261159-49-3
• 化学式: C₄₅H₆₃N₃O₁₂
• 分子量: 838.008
• InChiKey: BDWIYVIWCJFLTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  60
• 可旋转键数：
  21
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  170
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[2-[[6,13,20-trimethoxy-12,19-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl]carbamate 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)-2-Amino-N-(2-{7,12-bis-[2-((S)-2-amino-propionylamino)-ethoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-ethyl)-propionamide
  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：

  N-Boc-溴乙胺 、 cyclotriguaiacyclene 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以70%的产率得到tert-butyl N-[2-[[6,13,20-trimethoxy-12,19-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl]carbamate
  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