(S)-4-(3-{7,12-Bis-[3-((S)-4-benzyloxycarbonyl-2-tert-butoxycarbonylamino-butyrylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propylcarbamoyl)-4-tert-butoxycarbonylamino-butyric acid benzyl ester | 261159-71-1

• 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)-4-(3-{7,12-Bis-[3-((S)-4-benzyloxycarbonyl-2-tert-butoxycarbonylamino-butyrylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propylcarbamoyl)-4-tert-butoxycarbonylamino-butyric acid benzyl ester
• CAS: 261159-71-1
• 化学式: C₈₄H₁₀₈N₆O₂₁
• 分子量: 1537.81
• InChiKey: KAIZJVYIWNSCIB-MHKGRQNNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.7
• 重原子数：
  111.0
• 可旋转键数：
  39.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  336.57
• 氢给体数：
  6.0
• 氢受体数：
  21.0

反应信息

• 作为反应物：
  描述：

  (S)-4-(3-{7,12-Bis-[3-((S)-4-benzyloxycarbonyl-2-tert-butoxycarbonylamino-butyrylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propylcarbamoyl)-4-tert-butoxycarbonylamino-butyric acid benzyl ester 在 盐酸 作用下， 以 乙醚 、 氯仿 为溶剂， 生成 (S)-4-Amino-4-(3-{7,12-bis-[3-((S)-2-amino-4-benzyloxycarbonyl-butyrylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propylcarbamoyl)-butyric acid benzyl 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
• 作为产物：
  描述：

  N-叔丁氧羰基-L-谷氨酸 5-苄酯 、 3-[7,12-Bis-(3-amino-propoxy)-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy]-propylamine 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-4-(3-{7,12-Bis-[3-((S)-4-benzyloxycarbonyl-2-tert-butoxycarbonylamino-butyrylamino)-propoxy]-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yloxy}-propylcarbamoyl)-4-tert-butoxycarbonylamino-butyric acid benzyl 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