150323-38-9 ([1(1S,2R),5(S)]-2,3,5-三脱氧-N-(2,3-二氢-2-羟基-1H-茚-1-基)-5-[2-[(叔丁基氨基)甲酰]-1-哌嗪基]-2-(苯基甲基)-D-赤式-戊酰胺,Des-3-pyridylmethyl Indinavir (>90%))

CAS号:
150323-38-9
中文名称:
[1(1S,2R),5(S)]-2,3,5-三脱氧-N-(2,3-二氢-2-羟基-1H-茚-1-基)-5-[2-[(叔丁基氨基)甲酰]-1-哌嗪基]-2-(苯基甲基)-D-赤式-戊酰胺
英文名称:
Des-3-pyridylmethyl Indinavir (>90%)
分子式:
C30H42N4O4
分子量:
522.678887844086

[1(1S,2R),5(S)]-2,3,5-三脱氧-N-(2,3-二氢-2-羟基-1H-茚-1-基)-5-[2-[(叔丁基氨基)甲酰]-1-哌嗪基]-2-(苯基甲基)-D-赤式-戊酰胺(150323-38-9)名称与标识符

名称

中文别名:
[1(1S,2R),5(S)]-2,3,5-三脱氧-N-(2,3-二氢-2-羟基-1H-茚-1-基)-5-[2-[(叔丁基氨基)甲酰]-1-哌嗪基]-2-(苯基甲基)-D-赤式-戊酰胺;5,5-二甲基-2-苯基-1,3,2-二氧硼杂;7-[4-(4-氟苯基)-6-异丙基-2-(N-甲基甲磺酰胺基)-5-嘧啶]-(3R)-叔丁基二甲硅氧基-5-氧代-(6E)-庚酸甲酯;
英文别名:
[1(1S,2R),5(S)]-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-[2-[[(1,1-dimethylethyl)amino]carbonyl]-1-piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide;DES-3-PYRIDYLMETHYL INDINAVIR;(1S,2R,2'R,4'S,2"S)-1-((2-benzyl-5-(((2-(t-butyl)amino)carbonyl)piperazin-1-yl)-4-hydroxypentanoyl)amino)indan-2-ol;(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide;[14C]-N-Dealkyl Indinavir;indina;N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(2(S)-N-(tert-butylcarboxamido)piperazinyl))pentanamide;D-erythro-Pentonamide,2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-[2-[[(1,1-dimethylethyl)amino]carbonyl]-1-piperazinyl]-2-(phenylmethyl)-,[1(1S,2R),5(S)]-;[1(1s,2r),5(S)]-2,3,5-Trideoxy-N-(2,3-Dihydro-2-Hydroxy-1h-Inden-1-Yl)-5-[2-[[(1,1-Dimethyl)Amino]Carbonyl]-1-Piperazinyl]-2-(Phenylmethyl)-D-Erythro-Pentonamide;2,3,5-Trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-1-piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide;SCHEMBL9251639;INDINAVIR METABOLITE M6;150323-38-9;INDINAVIR SULFATE IMPURITY, DESNICOTINYL INDINAVIR- [USP IMPURITY];5-[2(S)-[(1,1-Dimethylethyl)aminocarbonyl]-1-piperazinyl]-4(S)-hydroxy-N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-(phenylmethyl)pentanamide;Q27272128;CHEMBL949;(+)-Desnicotinyl indinavir;(S)-1-((2S,4R)-4-Benzyl-2-hydroxy-5-((1S,2R)-2-hydroxyindan-1-ylamino)-5-oxopentyl)-N-tert-butylpiperazine-2-carboxamide;INDINAVIR SULFATE IMPURITY B [EP IMPURITY];AKOS030241857;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-piperazine-2-carboxamide;98N2VRY18Z;Des-3-pyridylmethyl Indinavir (>90per cent);D-Erythro-pentonamide, 2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-((2S)-2-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)-2-(phenylmethyl)-;Indinavir sulfate impurity, desnicotinyl indinavir- [USP];D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-1-piperazinyl]-2-(phenylmethyl)-;UNII-98N2VRY18Z;D-Erythro-pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)-2-(phenylmethyl)-, (1(1S,2R),5(S))-;Des-3-pyridylmethyl Indinavir (>90%);Indinavir sulfate specified impurity B [EP];(S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-pentyl]-piperazine-2-carboxylic acid tert-butylamide;Desnicotinyl indinavir;BDBM50287657;(2S)-1-((2S,4R)-4-Benzyl-2-hydroxy-5-(((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino)-5-oxopentyl)-N-(1,1-dimethylethyl)piperazine-2-carboxamide;Desnicotinyl indinavir; (S)-1-{(2S,4R)-4-Benzyl-2-hydroxy-5-[(1S,2R)-2-hydroxyindan-1-ylamino]-5-oxopentyl}-N-tert-butylpiperazine-2-carboxamide; D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimeth;

标识符

InChIKey:
MKMGKCALCCOODL-XXEBQWMLSA-N
Inchi:
1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23+,25+,26-,27+/m1/s1
SMILES:
O[C@@H](C[C@@H](CC1C=CC=CC=1)C(N[C@H]1C2C=CC=CC=2C[C@H]1O)=O)CN1CCNC[C@H]1C(NC(C)(C)C)=O

[1(1S,2R),5(S)]-2,3,5-三脱氧-N-(2,3-二氢-2-羟基-1H-茚-1-基)-5-[2-[(叔丁基氨基)甲酰]-1-哌嗪基]-2-(苯基甲基)-D-赤式-戊酰胺(150323-38-9)物化性质

实验特性

  • LogP : 3.17530
  • PSA : 123.16000
  • 折射率 : 1.616
  • 沸点 : 814.7°C at 760 mmHg
  • 闪点 : 446.5°C
  • 密度 : 1.22

计算特性

  • 精确分子量 : 538.31600
  • 氢键供体数量 : 5
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 10
  • 同位素质量 : 522.32060583g/mol
  • 重原子数量 : 38
  • 复杂度 : 781
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.9
  • 拓扑分子极性表面积 : 114Ų

[1(1S,2R),5(S)]-2,3,5-三脱氧-N-(2,3-二氢-2-羟基-1H-茚-1-基)-5-[2-[(叔丁基氨基)甲酰]-1-哌嗪基]-2-(苯基甲基)-D-赤式-戊酰胺(150323-38-9)推荐厂家 更多厂家(5)

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