2-[(3-methyloxetan-3-yl)methylsulfinyl]ethyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

• 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: 2-[(3-methyloxetan-3-yl)methylsulfinyl]ethyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• 化学式: C₅₆H₈₅N₇O₁₁S
• 分子量: 1064.4
• InChiKey: ZLXIOLLFQZVYJC-KVKMZUKBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  75
• 可旋转键数：
  28
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  253
• 氢给体数：
  6
• 氢受体数：
  13

文献信息

• BIFUNCTIONAL COMPOUNDS
  申请人：University of Pittsburgh - of the Commonwealth System of Higher Education

  公开号：US20160176836A1

  公开（公告）日：2016-06-23

  A compound having the formula: wherein X is S, SO or SO 2 ; one of R 1 , R 2 , and R 3 is O and the others of R 1 , R 2 and R 3 are independently, the same or different, CH 2 , or CR 13 wherein, R 13 is an alkyl group, an alkenyl group, an alkynyl group, a trialkylsilyl group, or —(CH 2 ) m OR 15 , wherein R 15 is an alkyl group or an aryl group and m is an integer in the range of 1 to 10, and one of R 5 , R 6 , and R 7 is O and the others of R 5 , R 6 and R 7 are independently, the same or different, CH 2 , or CR 14 wherein, R 14 is an alkyl group, an alkenyl group, an alkynyl group, a trialkylsilyl group, or —(CH 2 ) n OR 16 , wherein R 16 is an alkyl group or an aryl group and n is an integer in the range of 1 to 10; R 4 and R 8 are independently, the same or different, H, an alkyl group, an alkenyl group, an alkynyl group, an aryl group, a heteroaryl group, a C 1 -C 3 alkoxy group, an aryloxy group, or —(CH 2 ) q OR 17 , wherein R 17 is an alkyl group or an aryl group and q is an integer in the range of 1 to 10, provided that R 4 is not a C 1 -C 3 alkoxy group or an aryloxy group when R 1 or R 3 is O and R 8 is not a C 1 -C 3 alkoxy group or an aryloxy group when R 5 or R 7 is O; R 9 , R 10 , R 11 and R 12 are independently, the same or different, H, an alkyl group, an alkenyl group, an alkynyl group, or an aryl group.

  一种化合物，其化学式为：其中X为S、SO或SO2；R1、R2和R3中的一个为O，其余R1、R2和R3分别独立地为相同或不同的CH2或CR13，其中R13为烷基、烯基、炔基、三烷基硅基或—( )mOR15，其中R15为烷基或芳基，m为1至10的整数，R5、R6和R7中的一个为O，其余R5、R6和R7分别独立地为相同或不同的 或CR14，其中R14为烷基、烯基、炔基、三烷基硅基或—( )nOR16，其中R16为烷基或芳基，n为1至10的整数；R4和R8分别独立地为相同或不同的H、烷基、烯基、炔基、芳基、杂芳基、C1-C3烷氧基、芳氧基或—( )qOR17，其中R17为烷基或芳基，q为1至10的整数，但当R1或R3为O时，R4不为C1-C3烷氧基或芳氧基，当R5或R7为O时，R8不为C1-C3烷氧基或芳氧基；R9、R10、R11和R12分别独立地为相同或不同的H、烷基、烯基、炔基或芳基。
• US20140256654A1
  申请人：——

  公开号：US20140256654A1

  公开（公告）日：2014-09-11