ethyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate | 1459250-67-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate
• CAS: 1459250-67-9
• 化学式: C₄₀H₄₈F₃N₃O₁₁S
• 分子量: 835.896
• InChiKey: ZXQKQKSCEHUCLW-XIFFEERXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  58
• 可旋转键数：
  20
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  184
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  ethyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate 在 potassium hydroxide 作用下， 生成 tert-butyl N-[(2S)-6-amino-1-[4-(oxan-2-yloxycarbamoyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidin-1-yl]-1-oxohexan-2-yl]carbamate
  参考文献：
  名称：

  Design and synthesis of MMP inhibitors with appended fluorescent tags for imaging and visualization of matrix metalloproteinase enzymes

  摘要：

  We describe the synthesis, MMP-2 and 9 potency, and in vitro evaluation of a series of alpha-sulfone hydroxmate MMP inhibitors conjugated to a series of dyes with different absorption/emission lamina maxima's that can be used to visualize tumors. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.08.050
• 作为产物：
  描述：

  N-Boc-N'-Cbz-L-赖氨酸 、 Ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 生成 ethyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate
  参考文献：
  名称：

  Design and synthesis of MMP inhibitors with appended fluorescent tags for imaging and visualization of matrix metalloproteinase enzymes

  摘要：

  We describe the synthesis, MMP-2 and 9 potency, and in vitro evaluation of a series of alpha-sulfone hydroxmate MMP inhibitors conjugated to a series of dyes with different absorption/emission lamina maxima's that can be used to visualize tumors. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.08.050