6-[4-[[3-(2,3,3a,4,5,6a-Hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 6-[4-[[3-(2,3,3a,4,5,6a-Hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 英文别名: 6-[4-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 化学式: C₃₃H₄₅N₃O₁₃S
• 分子量: 723.8
• InChiKey: XXXHCLBMCZVFGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  50
• 可旋转键数：
  15
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  242
• 氢给体数：
  7
• 氢受体数：
  15

文献信息

• LONG-ACTING HIV PROTEASE INHIBITOR
  申请人：Shionogi & Co., Ltd.

  公开号：US20170253607A1

  公开（公告）日：2017-09-07

  The present invention provides useful compounds for HIV protease inhibitor. A compound represented by the following formula or its pharmaceutically acceptable salt: wherein ring A is R 4 is —Y—Z, hydrogen atom, halogen, hydroxy and the like, R 5 is hydrogen atom, halogen, hydroxy and the like, R 6 is each independently halogen, hydroxy, carboxy and the like, ring A may be substituted with said R 6 at any substitutable position(s), a is an integer of 0 to 7, ring B is substituted or unsubstituted aromatic carbocyclyl, or substituted or unsubstituted aromatic heterocyclyl, ring C is substituted or unsubstituted aromatic carbocyclyl, substituted or unsubstituted non-aromatic carbocyclyl, substituted or unsubstituted aromatic heterocyclyl, or substituted or unsubstituted non-aromatic heterocyclyl, R 1 is —Y—Z, substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl, substituted or unsubstituted alkynyl and the like, R 2 and R 3 are each independently —Y—Z or hydrogen atom, provided that at least one of R 1 , R 2 , R 3 and R 4 is a group represented by formula: —Y—Z, Y is a bond, or a spacer of any combination selected from the group consisting of —O—, —S—, —NR 7 —, —C(═O)—, —SO—, —SO 2 —, —NR 7 —C(═O)—, —C(═O)—NR 7 —, —NR 7 —C(═O)—NR 7 —, —O—C(═O)—NR 7 —, —NR 7 —C(═O)—O—, —SO 2 —NR 7 —, —NR 7 —SO 2 —, substituted or unsubstituted alkylene, substituted or unsubstituted alkenylene, substituted or unsubstituted alkynylene, substituted or unsubstituted aromatic carbocyclediyl, substituted or unsubstituted non-aromatic carbocyclediyl, substituted or unsubstituted aromatic heterocyclediyl and substituted or unsubstituted non-aromatic heterocyclediyl, R 7 are each independently hydrogen atom, hydroxy, carboxy and the like, and Z is substituted aromatic carbocyclyl, substituted non-aromatic carbocyclyl, substituted aromatic heterocyclyl or substituted non-aromatic heterocyclyl.