Tert-butyl 2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate | 439610-09-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: Tert-butyl 2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
• CAS: 439610-09-0
• 化学式: C₃₁H₄₆N₄O₉
• 分子量: 618.728
• InChiKey: UPTCABRBIJCXNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  44
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  147
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  Tert-butyl 2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate 在 盐酸 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 [7-({[4-(1H-benzimidazol-2-ylamino)-butanoyl]amino}methyl)-6,9-dihydro-5H-benzo[a]cyclohepten-5-yl]acetic acid
  参考文献：
  名称：

  Substituted benzocyloheptenes as potent and selective αv integrin antagonists

  摘要：

  A novel series of potent and specific alpha(v) integrin antagonists has been obtained by aminoalkyl substitutions on benzocyloheptene acetic acids as a rigid GD bioisostere. The preferred compounds 1-2, 1-3 and 1-8, showed nano- to subnanomolar IC50 values on alpha(v)beta(3) and alpha(v)beta(5) integrins, with favorable pharmacokinetics. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00696-0
• 作为产物：
  描述：

  tert-butyl 2-(tert-butoxycarbonylamino)benzimidazole-1-carboxylate 在 4-二甲氨基吡啶 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 72.0h， 生成 Tert-butyl 2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
  参考文献：
  名称：

  Substituted benzocyloheptenes as potent and selective αv integrin antagonists

  摘要：

  A novel series of potent and specific alpha(v) integrin antagonists has been obtained by aminoalkyl substitutions on benzocyloheptene acetic acids as a rigid GD bioisostere. The preferred compounds 1-2, 1-3 and 1-8, showed nano- to subnanomolar IC50 values on alpha(v)beta(3) and alpha(v)beta(5) integrins, with favorable pharmacokinetics. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00696-0

文献信息

• Substituted benzocyloheptenes as potent and selective αv integrin antagonists
  作者：Françoise Perron-Sierra、Dominique Saint Dizier、Marc Bertrand、Annie Genton、Gordon C Tucker、Patrick Casara

  DOI：10.1016/s0960-894x(02)00696-0

  日期：2002.11

  A novel series of potent and specific alpha(v) integrin antagonists has been obtained by aminoalkyl substitutions on benzocyloheptene acetic acids as a rigid GD bioisostere. The preferred compounds 1-2, 1-3 and 1-8, showed nano- to subnanomolar IC50 values on alpha(v)beta(3) and alpha(v)beta(5) integrins, with favorable pharmacokinetics. (C) 2002 Elsevier Science Ltd. All rights reserved.