((S)-1-{(S)-2-[1-((S)-1-Carbamoyl-2-cyclohexyl-ethylcarbamoyl)-methyl]-aminooxalyl}-butylcarbamoyl)-pyrrolidine-1-carbonyl)-2-methyl-propyl)-carbamic acid isobutyl 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: ((S)-1-{(S)-2-[1-((S)-1-Carbamoyl-2-cyclohexyl-ethylcarbamoyl)-methyl]-aminooxalyl}-butylcarbamoyl)-pyrrolidine-1-carbonyl)-2-methyl-propyl)-carbamic acid isobutyl ester
• 英文别名: 2-methylpropyl N-[(2S)-1-[(2S)-2-({1-[({[(1S)-1-carbamoyl-2-cyclohexylethyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate；2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• 化学式: C₃₂H₅₄N₆O₈
• 分子量: 650.816
• InChiKey: ZDSSQGFLJDUTKU-JXXSUMLHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  46
• 可旋转键数：
  18
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  206
• 氢给体数：
  5
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  、 、 FMOC-Β-环己基-L-丙氨酸 、 (S)-2-(isobutoxycarbonylamino)-3-methylbutanoic acid 、 alkaline earth salt of/the/ methylsulfuric acid 生成 ((S)-1-{(S)-2-[1-((S)-1-Carbamoyl-2-cyclohexyl-ethylcarbamoyl)-methyl]-aminooxalyl}-butylcarbamoyl)-pyrrolidine-1-carbonyl)-2-methyl-propyl)-carbamic acid isobutyl ester
  参考文献：
  名称：

  Hepatitis C virus NS3-4A serine protease inhibitors: SAR of moiety with improved potency

  摘要：

  We have discovered that introduction of appropriate amino acid derivatives at P'2 position improved the binding potency of P3-capped alpha-ketoamide inhibitors of HCV NS3 serine protease. X-ray crystal structure of one of the inhibitors (43) bound to the protease revealed the importance of the P'2 moiety.

  DOI：

  10.1016/j.bmcl.2005.06.091

文献信息

• Hepatitis C virus NS3-4A serine protease inhibitors: SAR of moiety with improved potency
  作者：A. Arasappan、F.G. Njoroge、T.-Y. Chan、F. Bennett、S.L. Bogen、K. Chen、H. Gu、L. Hong、E. Jao、Y.-T. Liu、R.G. Lovey、T. Parekh、R.E. Pike、P. Pinto、B. Santhanam、S. Venkatraman、H. Vaccaro、H. Wang、X. Yang、Z. Zhu、B. Mckittrick、A.K. Saksena、V. Girijavallabhan、J. Pichardo、N. Butkiewicz、R. Ingram、B. Malcolm、A. Prongay、N. Yao、B. Marten、V. Madison、S. Kemp、O. Levy、M. Lim-Wilby、S. Tamura、A.K. Ganguly

  DOI：10.1016/j.bmcl.2005.06.091

  日期：2005.10

  We have discovered that introduction of appropriate amino acid derivatives at P'2 position improved the binding potency of P3-capped alpha-ketoamide inhibitors of HCV NS3 serine protease. X-ray crystal structure of one of the inhibitors (43) bound to the protease revealed the importance of the P'2 moiety.