(S)-2-{(R)-2-[(Benzyloxy-formyl-amino)-methyl]-hexanoyl}-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid dimethylamide | 609367-18-2

• 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: (S)-2-{(R)-2-[(Benzyloxy-formyl-amino)-methyl]-hexanoyl}-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid dimethylamide
• CAS: 609367-18-2
• 化学式: C₂₇H₃₅N₃O₄
• 分子量: 465.593
• InChiKey: HLDPZASNJZMJCQ-RPBOFIJWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.42
• 重原子数：
  34.0
• 可旋转键数：
  11.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  70.16
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (S)-2-{(R)-2-[(Benzyloxy-formyl-amino)-methyl]-hexanoyl}-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid dimethylamide 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 2-{2R-[(Formyl-hydroxy-amino)-methyl]-hexanoyl}1,2,3,4-tetrahydro-isoquinoline-3S-carboxylic Acid Dimethylamide
  参考文献：
  名称：

  Structure–activity relationships of the peptide deformylase inhibitor BB-3497: modification of the P2′ and P3′ side chains

  摘要：

  Structural modifications to the peptide deformylase inhibitor BB-3497 are described. In this paper, we describe the initial SAR around this lead for modifications to both the P2' and P3' side chains. Enzyme inhibition and antibacterial activity data revealed that a variety of substituents are tolerated at the P2' and P3' positions of the inhibitor backbone. The data from this study highlights the potential for modification at the P2' and P3' positions to optimise the physicochemical properties. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00533-x
• 作为产物：
  描述：

  3,4-二氢一异喹啉-2,3-二甲酸-2-苄酯 在 palladium on activated charcoal N-羟基-7-氮杂苯并三氮唑 、 氢气 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-2-{(R)-2-[(Benzyloxy-formyl-amino)-methyl]-hexanoyl}-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid dimethylamide
  参考文献：
  名称：

  Structure–activity relationships of the peptide deformylase inhibitor BB-3497: modification of the P2′ and P3′ side chains

  摘要：

  Structural modifications to the peptide deformylase inhibitor BB-3497 are described. In this paper, we describe the initial SAR around this lead for modifications to both the P2' and P3' side chains. Enzyme inhibition and antibacterial activity data revealed that a variety of substituents are tolerated at the P2' and P3' positions of the inhibitor backbone. The data from this study highlights the potential for modification at the P2' and P3' positions to optimise the physicochemical properties. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00533-x