33-(1,4-dihydroxy-2-methyl-butyl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone | 116408-18-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 33-(1,4-dihydroxy-2-methyl-butyl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
• 英文别名: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-((1R,2R)-1,4-dihydroxy-2-methylbutyl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
• CAS: 116408-18-5
• 化学式: C₆₀H₁₀₉N₁₁O₁₃
• 分子量: 1192.59
• InChiKey: XSXIWEQBYKKSEV-MKCJGBMWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.69
• 重原子数：
  84.0
• 可旋转键数：
  15.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  299.03
• 氢给体数：
  6.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  33-(1,4-dihydroxy-2-methyl-butyl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone 在 TEA 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 [(3R,4R)-4-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutyl] N-(2-acetamidoethyl)carbamate
  参考文献：
  名称：

  Selective Inhibition of Engineered Receptors via Proximity-Accelerated Alkylation

  摘要：

  [GRAPHICS]A new approach for creating allele-specific inhibitors is demonstrated. In this approach, a receptor and ligand are engineered to contain complementary reactive groups that form a covalent bond via a proximity-accelerated reaction upon formation of the receptor-ligand complex, irreversibly modulating the biological function of the receptor. This approach is demonstrated in the cyclophilin-cyclosporin receptor-ligand system by introducing thiol and acrylamide functional groups in the receptor and ligand, respectively.

  DOI：

  10.1021/ol027448k
• 作为产物：
  描述：

  (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-((2R,3R)-5-hydroxy-3-methyltetrahydrofuran-2-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 16.0h， 以69.9%的产率得到33-(1,4-dihydroxy-2-methyl-butyl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
  参考文献：
  名称：

  Potent and Specific Inhibition of NTCP-Mediated HBV/HDV Infection and Substrate Transporting by a Novel, Oral-Available Cyclosporine A Analogue

  摘要：

  DOI：

  10.1021/acs.jmedchem.0c01484