N-[2-hydroxy-2-[3-[[6-[[17-[[6-[3-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[hydroxy(phenylmethoxy)methylidene]amino]ethylidene]amino]ethylidene]amino]ethylidene]amino]-2,2-dimethylpropyl]imino-4-imino-1H-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]amino]-4-imino-1H-1,3,5-triazin-2-ylidene]amino]-2,2-dimethylpropyl]iminoethyl]-2-[[1-hydroxy-2-[[hydroxy(phenylmethoxy)methylidene]amino]ethylidene]amino]ethanimidic acid | 321898-52-6

• 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: N-[2-hydroxy-2-[3-[[6-[[17-[[6-[3-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[hydroxy(phenylmethoxy)methylidene]amino]ethylidene]amino]ethylidene]amino]ethylidene]amino]-2,2-dimethylpropyl]imino-4-imino-1H-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]amino]-4-imino-1H-1,3,5-triazin-2-ylidene]amino]-2,2-dimethylpropyl]iminoethyl]-2-[[1-hydroxy-2-[[hydroxy(phenylmethoxy)methylidene]amino]ethylidene]amino]ethanimidic acid
• CAS: 321898-52-6
• 化学式: C₈₄H₁₀₈N₂₀O₁₄
• 分子量: 1621.91
• InChiKey: XUIOCJODELEFEG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.4
• 重原子数：
  118
• 可旋转键数：
  42
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  485
• 氢给体数：
  16
• 氢受体数：
  26

反应信息

• 作为反应物：
  描述：

  5,5-二乙基丙二酰脲 、 N-[2-hydroxy-2-[3-[[6-[[17-[[6-[3-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[hydroxy(phenylmethoxy)methylidene]amino]ethylidene]amino]ethylidene]amino]ethylidene]amino]-2,2-dimethylpropyl]imino-4-imino-1H-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]amino]-4-imino-1H-1,3,5-triazin-2-ylidene]amino]-2,2-dimethylpropyl]iminoethyl]-2-[[1-hydroxy-2-[[hydroxy(phenylmethoxy)methylidene]amino]ethylidene]amino]ethanimidic acid 以 氯仿 为溶剂， 以80%的产率得到
  参考文献：
  名称：

  Self-Assembly of Polar Functionalities Using Noncovalent Platforms

  摘要：

  [GRAPHICS]Small peptide fragments functionalized with dimelamine units spontaneously form well-defined assemblies. The hydrogen-bond donating and accepting sites in the peptide units are perfectly compatible with the hydrogen-bond assembly motif and slightly stabilize the assembly via additional hydrogen bond formation.

  DOI：

  10.1021/ol000244o
• 作为产物：
  描述：

  2-N-[17-[[4-amino-6-[(3-amino-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-4-N-(3-amino-2,2-dimethylpropyl)-1,3,5-triazine-2,4,6-triamine 、 alkaline earth salt of/the/ methylsulfuric acid 在 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 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， 以44%的产率得到N-[2-hydroxy-2-[3-[[6-[[17-[[6-[3-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[hydroxy(phenylmethoxy)methylidene]amino]ethylidene]amino]ethylidene]amino]ethylidene]amino]-2,2-dimethylpropyl]imino-4-imino-1H-1,3,5-triazin-2-yl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]amino]-4-imino-1H-1,3,5-triazin-2-ylidene]amino]-2,2-dimethylpropyl]iminoethyl]-2-[[1-hydroxy-2-[[hydroxy(phenylmethoxy)methylidene]amino]ethylidene]amino]ethanimidic acid
  参考文献：
  名称：

  Self-Assembly of Polar Functionalities Using Noncovalent Platforms

  摘要：

  [GRAPHICS]Small peptide fragments functionalized with dimelamine units spontaneously form well-defined assemblies. The hydrogen-bond donating and accepting sites in the peptide units are perfectly compatible with the hydrogen-bond assembly motif and slightly stabilize the assembly via additional hydrogen bond formation.

  DOI：

  10.1021/ol000244o

文献信息

• Self-Assembly of Polar Functionalities Using Noncovalent Platforms
  作者：Jessica M. C. A. Kerckhoffs、Mercedes Crego-Calama、Ingrid Luyten、Peter Timmerman、David N. Reinhoudt

  DOI：10.1021/ol000244o

  日期：2000.12.1

  [GRAPHICS]Small peptide fragments functionalized with dimelamine units spontaneously form well-defined assemblies. The hydrogen-bond donating and accepting sites in the peptide units are perfectly compatible with the hydrogen-bond assembly motif and slightly stabilize the assembly via additional hydrogen bond formation.