methyl (3S,5S)-3-[[(2R,4R)-4-[[(2S,4S)-4-[[(2R,4R)-4-[[(2S,4S)-4-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]pyrrolidine-3-carboxylate | 870097-39-5

• 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: methyl (3S,5S)-3-[[(2R,4R)-4-[[(2S,4S)-4-[[(2R,4R)-4-[[(2S,4S)-4-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]pyrrolidine-3-carboxylate
• CAS: 870097-39-5
• 化学式: C₆₂H₈₀N₁₄O₁₈S
• 分子量: 1341.47
• InChiKey: NVVSAFARPRQQOW-FJCWZNFRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  95
• 可旋转键数：
  29
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  450
• 氢给体数：
  13
• 氢受体数：
  26

反应信息

• 作为反应物：
  描述：

  methyl (3S,5S)-3-[[(2R,4R)-4-[[(2S,4S)-4-[[(2R,4R)-4-[[(2S,4S)-4-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]pyrrolidine-3-carboxylate 在 哌啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 生成
  参考文献：
  名称：

  The Synthesis of Curved and Linear Structures from a Minimal Set of Monomers

  摘要：

  Spiro-ladder oligomers of designed shape were assembled from a set of two enantiomeric bis-amino acid monomers. Two tetramers of differing monomer sequence were synthesized to study the effect of monomer stereochemistry upon macromolecular shape. Two-dimensional NMR experiments were used to determine the conformational preference of the monomers within the context of the oligomers. The results of this structural study were used to design two pentamers: one resembling a rod and another with a curved shape. The pentamers were end-labeled with naphthyl and dansyl groups. The design hypothesis was confirmed by measuring the efficiency of fluorescence resonance energy transfer between the naphthyl and dansyl fluorophore pair.

  DOI：

  10.1021/jo051639u
• 作为产物：
  描述：

  (5R,8R)-2,4-dioxo-1,3,7-triaza-spiro[4.4]nonane-7,8-dicarboxylic acid 7-benzyl ester 8-tert-butyl ester 在 palladium on activated charcoal 4-二甲氨基吡啶 、 氢氧化钾 、 三甲基氯硅烷 、 氢气 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 、 二氯甲烷 、 水 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 9.0h， 生成 methyl (3S,5S)-3-[[(2R,4R)-4-[[(2S,4S)-4-[[(2R,4R)-4-[[(2S,4S)-4-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-4-methoxycarbonylpyrrolidine-2-carbonyl]amino]-5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]pyrrolidine-3-carboxylate
  参考文献：
  名称：

  The Synthesis of Curved and Linear Structures from a Minimal Set of Monomers

  摘要：

  Spiro-ladder oligomers of designed shape were assembled from a set of two enantiomeric bis-amino acid monomers. Two tetramers of differing monomer sequence were synthesized to study the effect of monomer stereochemistry upon macromolecular shape. Two-dimensional NMR experiments were used to determine the conformational preference of the monomers within the context of the oligomers. The results of this structural study were used to design two pentamers: one resembling a rod and another with a curved shape. The pentamers were end-labeled with naphthyl and dansyl groups. The design hypothesis was confirmed by measuring the efficiency of fluorescence resonance energy transfer between the naphthyl and dansyl fluorophore pair.

  DOI：

  10.1021/jo051639u

文献信息

• The Synthesis of Curved and Linear Structures from a Minimal Set of Monomers
  作者：Christopher G. Levins、Christian E. Schafmeister

  DOI：10.1021/jo051639u

  日期：2005.10.1

  Spiro-ladder oligomers of designed shape were assembled from a set of two enantiomeric bis-amino acid monomers. Two tetramers of differing monomer sequence were synthesized to study the effect of monomer stereochemistry upon macromolecular shape. Two-dimensional NMR experiments were used to determine the conformational preference of the monomers within the context of the oligomers. The results of this structural study were used to design two pentamers: one resembling a rod and another with a curved shape. The pentamers were end-labeled with naphthyl and dansyl groups. The design hypothesis was confirmed by measuring the efficiency of fluorescence resonance energy transfer between the naphthyl and dansyl fluorophore pair.