methyl 3-<3-<3-<3-amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoate | 221317-53-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: methyl 3-<3-<3-<3-amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoate
• 英文别名: 3-amino-N-[3-[C-hydroxy-N-[3-[C-hydroxy-N-[3-methoxycarbonyl-2-(2-methoxyethyl)-5-propan-2-ylphenyl]carbonimidoyl]-2-(2-methoxyethyl)-5-propan-2-ylphenyl]carbonimidoyl]-2-(2-methoxyethyl)-5-propan-2-ylphenyl]-2-(2-methoxyethyl)-5-propan-2-ylbenzenecarboximidic acid
• CAS: 221317-53-9
• 化学式: C₅₃H₇₂N₄O₉
• 分子量: 909.176
• InChiKey: VWKWWJKSMHNPKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  66
• 可旋转键数：
  24
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  177
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  3-<3-t-butoxycarbonylamino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoic acid 、 methyl 3-<3-<3-<3-amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoate 在 甲基磺酰氯 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以76%的产率得到methyl 3-<3-<3-<3-<3-<3-t-butoxycarbonylamino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethy...
  参考文献：
  名称：

  Synthesis of Novel Peptidomimetics, Cyclic Hexamers of Unnatural Amino Acids, 2,5-Disubstituted 3-Aminobenzoic Acids

  摘要：

  Coupling of 3-aminobenzoic acids and cyclization of their peptides have been accomplished, for the first time, using methanesulfonyl chloride. Cylindrical conformations for the 30-membered cyclic hexapeptides, with trans configuration at the amide bonds, are suggested by ROESY study as well as MM calculations.

  DOI：

  10.3987/com-98-8445
• 作为产物：
  描述：

  methyl 3-<3-amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoate 在 甲基磺酰氯 、 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 methyl 3-<3-<3-<3-amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoyl>amino-5-isopropyl-2-(2-methoxyethyl)benzoate
  参考文献：
  名称：

  Synthesis of Novel Peptidomimetics, Cyclic Hexamers of Unnatural Amino Acids, 2,5-Disubstituted 3-Aminobenzoic Acids

  摘要：

  Coupling of 3-aminobenzoic acids and cyclization of their peptides have been accomplished, for the first time, using methanesulfonyl chloride. Cylindrical conformations for the 30-membered cyclic hexapeptides, with trans configuration at the amide bonds, are suggested by ROESY study as well as MM calculations.

  DOI：

  10.3987/com-98-8445