L-Valine, N-[[[(1S)-1-[[(3a'R,6a'S)-1'-(cyclopropylcarbonyl)hexahydro-2'-oxospiro[cyclobutane-1,3'(4'H)-pyrrolo[3,2-b]pyrrol]-4'-yl]carbonyl]-2-methylpropyl]amino]carbonyl]-, methyl ester

• 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: L-Valine, N-[[[(1S)-1-[[(3a'R,6a'S)-1'-(cyclopropylcarbonyl)hexahydro-2'-oxospiro[cyclobutane-1,3'(4'H)-pyrrolo[3,2-b]pyrrol]-4'-yl]carbonyl]-2-methylpropyl]amino]carbonyl]-, methyl ester
• 英文别名: methyl (2S)-2-[[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• 化学式: C₂₅H₃₈N₄O₆
• 分子量: 490.6
• InChiKey: VVIKMCUWZGFARI-VJANTYMQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  125
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (3aS,6aR)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(cyclopropanecarbonyl)spiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-5-one 在 吡啶 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 生成 L-Valine, N-[[[(1S)-1-[[(3a'R,6a'S)-1'-(cyclopropylcarbonyl)hexahydro-2'-oxospiro[cyclobutane-1,3'(4'H)-pyrrolo[3,2-b]pyrrol]-4'-yl]carbonyl]-2-methylpropyl]amino]carbonyl]-, methyl ester
  参考文献：
  名称：

  Pyrrolidine-5,5-trans-lactams. 4. Incorporation of a P3/P4 Urea Leads to Potent Intracellular Inhibitors of Hepatitis C Virus NS3/4A Protease

  摘要：

  [reaction: see text] In this, the first of two Letters, we describe how a P3/P4 urea linking unit was used to greatly enhance the biochemical and replicon potency of inhibitors based upon the pyrrolidine-5,5-trans-lactam template. Compound 7b demonstrated a 100 nM IC(50) in the replicon cell-based surrogate HCV assay.

  DOI：

  10.1021/ol035826v

文献信息

• Pyrrolidine-5,5-<i>trans</i>-lactams. 4. Incorporation of a P3/P4 Urea Leads to Potent Intracellular Inhibitors of Hepatitis C Virus NS3/4A Protease
  作者：Martin J. Slater、Elizabeth M. Amphlett、David M. Andrews、Paul Bamborough、Seb J. Carey、Martin R. Johnson、Paul S. Jones、Gail Mills、Nigel R. Parry、Donald O'N. Somers,、Alan J. Stewart、Tadeusz Skarzynski

  DOI：10.1021/ol035826v

  日期：2003.11.1

  [reaction: see text] In this, the first of two Letters, we describe how a P3/P4 urea linking unit was used to greatly enhance the biochemical and replicon potency of inhibitors based upon the pyrrolidine-5,5-trans-lactam template. Compound 7b demonstrated a 100 nM IC(50) in the replicon cell-based surrogate HCV assay.