tert-butyl (2S)-3-[[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate | 312760-53-5

• 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: tert-butyl (2S)-3-[[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• CAS: 312760-53-5
• 化学式: C₃₈H₅₁N₅O₉S₂
• 分子量: 785.983
• InChiKey: RXBYMXPTHCETRW-MHZLTWQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.3
• 重原子数：
  54
• 可旋转键数：
  17
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  227
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  三氟乙酸 、 tert-butyl (2S)-3-[[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate 以 二氯甲烷 为溶剂， 生成 (S)-3-{[5-(3-Guanidino-phenyl)-thiophene-2-carbonyl]-amino}-2-(2,4,6-trimethyl-benzenesulfonylamino)-propionic acid; compound with trifluoro-acetic acid
  参考文献：
  名称：

  Thiophene-based vitronectin receptor antagonists

  摘要：

  A series of alpha(v)beta(3) antagonists based on a thiophene scaffold were synthesized via two routes and evaluated for in vitro biological activity. We have identified several structurally similar antagonists with different selectivities towards alpha(IIb)beta(3), alpha(v)beta(5) and alpha(5)beta(1) at the cellular level. In addition, these antagonists exerted an antiangiogenic effect in the chick chorioallantoic membrane (CAM) assay. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00942-3
• 作为产物：
  描述：

  N-(叔丁氧基羰基)-3-溴苯胺 在 盐酸 、 4-二甲氨基吡啶 、 bis-triphenylphosphine-palladium(II) chloride 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.05h， 生成 tert-butyl (2S)-3-[[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
  参考文献：
  名称：

  Thiophene-based vitronectin receptor antagonists

  摘要：

  A series of alpha(v)beta(3) antagonists based on a thiophene scaffold were synthesized via two routes and evaluated for in vitro biological activity. We have identified several structurally similar antagonists with different selectivities towards alpha(IIb)beta(3), alpha(v)beta(5) and alpha(5)beta(1) at the cellular level. In addition, these antagonists exerted an antiangiogenic effect in the chick chorioallantoic membrane (CAM) assay. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00942-3

文献信息

• Thiophene-based vitronectin receptor antagonists
  作者：Monica Bubenik、Karen Meerovitch、Frédéric Bergeron、Giorgio Attardo、Laval Chan

  DOI：10.1016/s0960-894x(02)00942-3

  日期：2003.2

  A series of alpha(v)beta(3) antagonists based on a thiophene scaffold were synthesized via two routes and evaluated for in vitro biological activity. We have identified several structurally similar antagonists with different selectivities towards alpha(IIb)beta(3), alpha(v)beta(5) and alpha(5)beta(1) at the cellular level. In addition, these antagonists exerted an antiangiogenic effect in the chick chorioallantoic membrane (CAM) assay. (C) 2002 Elsevier Science Ltd. All rights reserved.