(4R)-N-叔丁基-3-[(2S,3S)-2-羟基-3-[[(2R)-2-[(2-异喹啉-5-基氧基乙酰基)氨基]-3-甲硫基丙酰基]氨基]-4-苯基丁酰基]-1,3-噻唑烷-4-甲酰胺
[CAS# 147318-81-8]

基本信息

• 产品名称: (4R)-N-叔丁基-3-[(2S,3S)-2-羟基-3-[[(2R)-2-[(2-异喹啉-5-基氧基乙酰基)氨基]-3-甲硫基丙酰基]氨基]-4-苯基丁酰基]-1,3-噻唑烷-4-甲酰胺
• 英文名: (4R)-N-Tert-Butyl-3-[(2S,3S)-2-Hydroxy-3-[[(2R)-2-[(2-Isoquinolin-5-Yloxyacetyl)Amino]-3-Methylsulfanylpropanoyl]Amino]-4-Phenylbutanoyl]-1,3-Thiazolidine-4-Carboxamide
• 别名: (4R)-N-Tert-Butyl-3-[(2S,3S)-2-Hydroxy-3-[[(2R)-2-[[2-(5-Isoquinolyloxy)Acetyl]Amino]-3-Methylsulfanyl-Propanoyl]Amino]-4-Phenyl-Butanoyl]Thiazolidine-4-Carboxamide; (4R)-N-Tert-Butyl-3-[(2S,3S)-2-Hydroxy-3-[[(2R)-2-[[2-(5-Isoquinolyloxy)-1-Oxoethyl]Amino]-3-(Methylthio)-1-Oxopropyl]Amino]-1-Oxo-4-Phenylbutyl]-4-Thiazolidinecarboxamide; (4R)-N-Tert-Butyl-3-[(2S,3S)-2-Hydroxy-3-[[(2R)-2-[[2-(5-Isoquinolyloxy)Acetyl]Amino]-3-(Methylthio)Propanoyl]Amino]-4-Phenyl-Butanoyl]Thiazolidine-4-Carboxamide
• 分子式: C₃₃H₄₁N₅O₆S₂
• 分子量: 667.84
• CAS 登录号: 147318-81-8
• 分子行输入简码 SMILES: [C@@H]4(N(C(=O)[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)COC1=CC=CC2=CN=CC=C12)CSC)CC3=CC=CC=C3)CSC4)C(=O)NC(C)(C)C
• 国际化学标识码 InChI: 1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
• 国际化学标识检索码 InChIKey: NJBBLOIWMSYVCQ-VZTVMPNDSA-N

物理化学性质

• 密度: 1.302g/cm³ （计算值）
• 沸点: 1045.332°C at 760 mmHg （计算值）
• 闪点: 585.995°C （计算值）

参考文献

• (1): M. Doi, T. Kimura, T. Ishida and Y. Kiso. Rigid backbone moiety of KNI-272, a highly selective HIV protease inhibitor: methanol, acetone and dimethylsulfoxide solvated forms of 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmet hyl-5,8-dioxo-4,7-diazanonanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide, Acta Cryst. (2004). B60, 433-437