tert-butyl (4S,7S)-7-[[(2S)-2-acetamido-3-[4-[oxido-bis(phenylmethoxy)phosphaniumyl]oxyphenyl]propanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate | 470688-49-4

• 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 (4S,7S)-7-[[(2S)-2-acetamido-3-[4-[oxido-bis(phenylmethoxy)phosphaniumyl]oxyphenyl]propanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
• CAS: 470688-49-4
• 化学式: C₃₉H₄₇N₄O₁₀P
• 分子量: 762.797
• InChiKey: GSSFUBMDORORHC-AFEGWXKPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  54
• 可旋转键数：
  16
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  176
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  tert-butyl (4S,7S)-7-[[(2S)-2-acetamido-3-[4-[oxido-bis(phenylmethoxy)phosphaniumyl]oxyphenyl]propanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate 在 N-甲基吗啉 、 三氟乙酸 、 氯甲酸异丁酯 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Structure-based design of peptidomimetic antagonists of p56lck SH2 Domain

  摘要：

  Starting from the tetrapeptide Ac-pYEEI-NHMe and using a structure-based approach, we have designed and synthesised a peptidomimetic ligand for p56(lck) SH2 domain containing a conformationally restricted replacement for the two glutamate residues. We have explored replacments for the isoleucine residue in the pY + 3 pocket and thus identified 1-(R)-amino-3-(S)-indane-acetic acid as the most potent replacement. We also report the X-ray crystal structures of two of the antagonists. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00167-1
• 作为产物：
  描述：

  (1S,9S)-tert-butyl 9-amino-6,10-dioxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylate 、 N-acetyl-O-[bis(benzyloxy)phosphoryl]-L-tyrosine 在 N-甲基吗啉 、 氯甲酸异丁酯 作用下， 以 四氢呋喃 为溶剂， 生成 tert-butyl (4S,7S)-7-[[(2S)-2-acetamido-3-[4-[oxido-bis(phenylmethoxy)phosphaniumyl]oxyphenyl]propanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
  参考文献：
  名称：

  Structure-based design of peptidomimetic antagonists of p56lck SH2 Domain

  摘要：

  Starting from the tetrapeptide Ac-pYEEI-NHMe and using a structure-based approach, we have designed and synthesised a peptidomimetic ligand for p56(lck) SH2 domain containing a conformationally restricted replacement for the two glutamate residues. We have explored replacments for the isoleucine residue in the pY + 3 pocket and thus identified 1-(R)-amino-3-(S)-indane-acetic acid as the most potent replacement. We also report the X-ray crystal structures of two of the antagonists. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00167-1