H-D-Asn-Asp-Thr(1)-Gly-Orn(Cbz)-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3R-Me)-Asp(Ph(2-NH2))-(1) | 1402571-94-1

• 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: H-D-Asn-Asp-Thr(1)-Gly-Orn(Cbz)-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3R-Me)-Asp(Ph(2-NH2))-(1)
• 英文别名: (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
• CAS: 1402571-94-1
• 化学式: C₅₉H₇₉N₁₅O₂₆
• 分子量: 1414.36
• InChiKey: IYPKXLBUDGMJGV-XSSJUHEVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -8.7
• 重原子数：
  100
• 可旋转键数：
  26
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  666
• 氢给体数：
  20
• 氢受体数：
  28

反应信息

• 作为反应物：
  描述：

  H-D-Asn-Asp-Thr(1)-Gly-Orn(Cbz)-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3R-Me)-Asp(Ph(2-NH2))-(1) 、 在 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 N,N-二甲基甲酰胺 、 二氯甲烷 为溶剂， 生成 C₆₆H₈₆N₁₆O₂₇S
  参考文献：
  名称：

  Reduced pulmonary surfactant interaction of daptomycin analogs via tryptophan replacement with alternative amino acids

  摘要：

  Daptomycin was shown to interact in vitro with pulmonary surfactant leading to reduction of its antibacterial activity. We report herein the preparation and anti-staphylococcal activity of a series of daptomycin analogs with reduced pulmonary surfactant interaction by replacing tryptophan with various amino acids. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.013
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 H-D-Asn-Asp-Thr(1)-Gly-Orn(Cbz)-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3R-Me)-Asp(Ph(2-NH2))-(1)
  参考文献：
  名称：

  Reduced pulmonary surfactant interaction of daptomycin analogs via tryptophan replacement with alternative amino acids

  摘要：

  Daptomycin was shown to interact in vitro with pulmonary surfactant leading to reduction of its antibacterial activity. We report herein the preparation and anti-staphylococcal activity of a series of daptomycin analogs with reduced pulmonary surfactant interaction by replacing tryptophan with various amino acids. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.013