tert-butyl N-[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate | 949924-73-6

• 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 N-[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• CAS: 949924-73-6
• 化学式: C₅₆H₈₀N₆O₁₀
• 分子量: 997.285
• InChiKey: OKFLBHSDHNVYKG-NKQBFHEZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.3
• 重原子数：
  72
• 可旋转键数：
  24
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  194
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate 在 1-羟基苯并三唑 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.67h， 生成 tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
  参考文献：
  名称：

  WO2007/104162

  摘要：

  公开号：
• 作为产物：
  描述：

  tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate 在 1-羟基苯并三唑 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.17h， 生成 tert-butyl N-[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
  参考文献：
  名称：

  WO2007/104162

  摘要：

  公开号：

文献信息

• IAP bir domain binding compounds
  申请人：Boudreault Alain

  公开号：US20080069812A1

  公开（公告）日：2008-03-20

  Disclosed is an isomer, enantiomer, diastereoisomer or tautomer of a compound represented by Formula I or II or a salt thereof, in which R 1 , R 2 , R 3 , R 100 , R 200 , R 300 , A, A 1 , BG, Q and Q 1 are substituents described herein. Also disclosed is the use of compounds of Formula I and II to treat proliferative disorders such as cancer.
• IAP BIR domain binding compounds
  申请人：Boudreault Alain

  公开号：US20080207525A1

  公开（公告）日：2008-08-28

  Disclosed is an isomer, enantiomer, diastereoisomer or tautomer of a compound represented by Formula I or II or a salt thereof, in which R 1 , R 2 , R 3 , R 100 , R 200 , R 300 , A, A 1 , BG, Q and Q 1 are substituents described herein. Also disclosed is the use of compounds of Formula I and II to treat proliferative disorders such as cancer.
• IAP BIR DOMAIN BINDING COMPOUNDS
  申请人：Boudreault Alain

  公开号：US20100221261A1

  公开（公告）日：2010-09-02

  Disclosed is an isomer, enantiomer, diastereoisomer or tautomer of a compound represented by Formula I or II or a salt thereof, in which R 1 , R 2 , R 3 , R 100 , R 200 , R 300 , A, A 1 , BG, Q and Q 1 are substituents described herein. Also disclosed is the use of compounds of Formula I and II to treat proliferative disorders such as cancer.
• IAP BIR Domain Binding Compounds
  申请人：Pharmascience Inc.

  公开号：US20140336134A1

  公开（公告）日：2014-11-13

  A compound of Formula I or a salt thereof, methods for the preparation thereof, and related methods and compositions.
• US7579320B2
  申请人：——

  公开号：US7579320B2

  公开（公告）日：2009-08-25