(R)-N-(2-methylbenzyl)-3-{(2S,3S)-2-hydroxy-3-[(S)-2-(3-dimethylaminophenoxyacetyl)amino-3-methylbutanoyl]amino-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (R)-N-(2-methylbenzyl)-3-{(2S,3S)-2-hydroxy-3-[(S)-2-(3-dimethylaminophenoxyacetyl)amino-3-methylbutanoyl]amino-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• 英文别名: (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-N-(o-tolylmethyl)thiazolidine-4-carboxamide；(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• 化学式: C₃₉H₅₁N₅O₆S
• 分子量: 717.93
• InChiKey: RPICWAIXNFFYST-HPSGNIKNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  51
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  166
• 氢给体数：
  4
• 氢受体数：
  8

文献信息

• HIV protease inhibitors, compositions containing the same, their pharmaceutical uses and materials for their synthesis
  申请人：Canan Koch S. Stacie

  公开号：US20070021354A1

  公开（公告）日：2007-01-25

  Compounds of the formula: where the formula variables are as defined herein, are disclosed that advantageously inhibit or block the biological activity of the HIV protease. These compounds, as well as pharmaceutical compositions containing these compounds, are useful for treating patients or hosts infected with the HIV virus. Intermediates and synthetic methods for preparing such compounds are also described.

  公式为：其中公式变量如本文所定义，披露了有利地抑制或阻断HIV蛋白酶的生物活性的化合物。这些化合物以及含有这些化合物的药物组合物，对于治疗感染HIV病毒的患者或宿主是有用的。还描述了制备这些化合物的中间体和合成方法。
• NOVEL TRIPEPTIDE COMPOUNDS AND ANTI-AIDS DRUGS
  申请人：JAPAN ENERGY CORPORATION

  公开号：EP0900566A1

  公开（公告）日：1999-03-10

  A novel tripeptide compound represented by the following general formula (I) exhibiting superior HIV protease inhibition activity, and an anti-AIDS medicine comprising this compound as an effective component and a pharmaceutically acceptable salt thereof. (R)-N-(2-methylbenzyl)-3-(2S,3S)-3-[N-(2-chromonecarbonyl)-L-asparaginyl]amino-2-hydroxy-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide can be given as a typical example of this compound.

  一种由以下通式(I)代表的新型三肽化合物，具有优异的抑制HIV蛋白酶活性，以及一种以该化合物为有效成分的抗艾滋病药物及其药学上可接受的盐。 (R)-N-(2-甲基苄基)-3-(2S,3S)-3-[N-(2-铬羰基)-L-天冬酰胺基]氨基-2-羟基-4-苯基丁酰基}-5,5-二甲基-1,3-噻唑烷-4-甲酰胺可作为该化合物的典型实例。
• [DE] SUBSTITUIERTE 2-(2,4(1H,3H)-PYRIMIDINDION-3-YL)BENZTHIAZOLE<br/>[EN] SUBSTITUTED 2-(2,4(1H,3H)-PYRIMIDINDION-3-YL) BENZTHIAZOLES<br/>[FR] BENZTHIAZOLES SUBSTITUES 2-(2,4(1H,3H)-PYRIMIDINDION-3-YL)
  申请人：BASF AKTIENGESELLSCHAFT

  公开号：WO1998033796A1

  公开（公告）日：1998-08-06

  (DE) Substituierte 2-(2,4(1H,3H)-Pyrimidindion-3-yl)benzthiazole der Formel (I) sowie deren Salze, wobei: R1 = C1-C4-Alkyl, C1-C4-Halogenalkyl; R2 = H, Halogen; R3 = Halogen; R4 = C1-C6-Alkyl; R5 = C1-C6-Alkyl, C1-C6-Halogenalkyl, Cyano-C1-C4-alkyl, C1-C4-Alkoxy-C1-C4-alkyl, C3-C6-Alkenyl, C3-C6-Halogenalkenyl, C3-C6-Alkinyl, C3-C8-Cycloalkyl, C3-C8-Cycloalkyl-C1-C4-alkyl, Phenyl, Phenyl-C1-C4-alkyl, oder R4 + R5 zusammen = Tetramethylen-Kette; R6 = H, NH2, C1-C4-Alkyl. Verwendung: als Herbizide; zur Desikkation/Defoliation von Pflanzen.(EN) Disclosed are substituted 2(2,4(1H,3H)-pyrimidindion-3-yl) benzthiazoles of formula (I) and the salts thereof, where R1 = C1-C4-alkyl, C1-C4-halogenalkyl, R2 = H, halogen; R3 = halogen; R4 = C1-C6-alkyl; R5 = C1-C6-alkyl; C1-C6 alkenyl, C3-C6-halogenalkenyl, C3-C6-alkynil, C3-C8-cycloalkyl, C3-C4-alkyl, phenyl-C1-C4-alkyl, or R4 + R5 = tetramethylen chain; R6 = H, NH2, C1-C4-alkyl. Applications: as herbicides and as haulm killers/defoliating agents for plants.(FR) La présente invention porte sur des benzthiazoles de la formule (I), substitués 2-(2,4(1H,3H)-pyrimidindion-3-yl, et sur leurs sels, où R1 = C1-C4-alkyle, C1-C4-halogénalkyle; R2 = H, halogène; R3 = halogène; R4 = C1-C6-alkyle; R5 = C1-C6-alkyle, C1-C6-alkényle, C3-C6-halogénalkényle, C3-C6-alkinyle, C3-C8-Cycloalkyle, C3-C4-alkyle, phényle, phényle-C1-C4-alkyle, ou R4 + R5 ensemble = chaîne tétraméthylène; R6 = H, NH2, C1-C4-alkyle. Applications: comme herbicides et pour la dessication/défoliation de végétaux.

  (中)取代基为1-(2,4(1H,3H)-吡咯二甲苯-3-yl)苯噻唑的式样(I)及其盐类，其中: R1 = C1-C4-烷基、C1-C4-卤ogen烷基; R2 = H、卤素; R3 = 卤素; R4 = C1-C6-烷基; R5 = C1-C6-烷基、C1-C6-烯烃基、C3-C6-卤素-烯烃基、C3-C6-炔基、C3-C8-环烷基、C3-C4-烷基、苯基、苯基-C1-C4烷基或R4+R5结合为四甲基链; R6 = H、NH2、C1-C4烷基。用途:作除草剂、作物去干职务之用。
• SUBSTITUIERTE 2-(2,4(1H,3H)-PYRIMIDINDION-3-YL)BENZTHIAZOLE
  申请人：BASF AKTIENGESELLSCHAFT

  公开号：EP0958295A1

  公开（公告）日：1999-11-24
• US6291432B1
  申请人：——

  公开号：US6291432B1

  公开（公告）日：2001-09-18