tert-butyl N-[N'-[4-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2S)-2-[[(2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate | 444911-11-9

• 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: tert-butyl N-[N'-[4-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2S)-2-[[(2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• CAS: 444911-11-9
• 化学式: C₄₉H₆₆N₆O₁₀
• 分子量: 899.097
• InChiKey: PUFNADSPAVNISU-XGTNDDIJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  65
• 可旋转键数：
  22
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  217
• 氢给体数：
  6
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[N'-[4-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2S)-2-[[(2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate 在 盐酸 作用下， 以 乙腈 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Synthesis of Microcin SF608

  摘要：

  The first total synthesis of aquatic peptide microcin SF608 is described. Coupling of L-Hpla with the dipeptide L-Phe-L-Choi followed by coupling with agmatine and a deprotection step gave microcin SF608. In addition, the levorotatory character of L-Hpla (5) was thoroughly established, and the conformational analysis of L-Choi containing peptides 1 and 8-10 was performed using NMR spectroscopy to examine the cis-trans isomer equilibrium of the L-Phe-L-Choi amide bond.

  DOI：

  10.1021/jo025709y
• 作为产物：
  描述：

  (S)-2-acetoxy-3-(4-(benzyloxy)phenyl)propanoic acid 在 N-甲基吗啉 、 lithium hydroxide 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 65.33h， 生成 tert-butyl N-[N'-[4-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2S)-2-[[(2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
  参考文献：
  名称：

  Synthesis of Microcin SF608

  摘要：

  The first total synthesis of aquatic peptide microcin SF608 is described. Coupling of L-Hpla with the dipeptide L-Phe-L-Choi followed by coupling with agmatine and a deprotection step gave microcin SF608. In addition, the levorotatory character of L-Hpla (5) was thoroughly established, and the conformational analysis of L-Choi containing peptides 1 and 8-10 was performed using NMR spectroscopy to examine the cis-trans isomer equilibrium of the L-Phe-L-Choi amide bond.

  DOI：

  10.1021/jo025709y