[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

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

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

中文别名

——

英文名称

N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(2(S)-N-(tert-butylcarboxamido)piperazinyl))pentanamide

英文别名

[14C]-N-Dealkyl Indinavir；N-Dealkyl 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；indinavir penultimate；Desnicotinyl indinavir；(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

[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-戊酰胺化学式

CAS

150323-38-9

化学式

C₃₀H₄₂N₄O₄

mdl

——

分子量

522.688

InChiKey

MKMGKCALCCOODL-XXEBQWMLSA-N

BEILSTEIN

——

EINECS

——

物化性质

熔点：

>140°C (dec.)
密度：

1.22
溶解度：

甲醇

计算性质

辛醇/水分配系数(LogP)：

1.9
重原子数：

38
可旋转键数：

10
环数：

4.0
sp3杂化的碳原子比例：

0.53
拓扑面积：

114
氢给体数：

5
氢受体数：

6

SDS

SDS：b91a32f181fa22afadf7c5f05488a518

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上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	N-(2(R)-hydroxy-1-(S)-indanyl)-2(R)-(phenylmethyl)-4(S)-<(tert-butyldimethylsilyl)oxy>-5-<1-<4-<(1,1-dimethylethoxy)carbonyl>-2(S)-(N-tert-butylcarbamoyl)piperazinyl>>pentanamide	150323-37-8	C₄₁H₆₄N₄O₆Si	737.068
——	(S)-4-[(2S,4R)-4-Benzyl-5-((3aS,8aR)-2,2-dimethyl-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-3-yl)-2-hydroxy-5-oxo-pentyl]-3-tert-butylcarbamoyl-piperazine-1-carboxylic acid tert-butyl ester	166740-50-7	C₃₈H₅₄N₄O₆	662.87
——	(R)-2-Benzyl-1-((3aS,8aR)-2,2-dimethyl-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-3-yl)-3-(S)-oxiranyl-propan-1-one	158512-24-4	C₂₄H₂₇NO₃	377.483
——	(S)-2-Benzyl-1-((3aS,8aR)-2,2-dimethyl-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-3-yl)-pent-4-en-1-one	150323-06-1	C₂₄H₂₇NO₂	361.484
——	(3aS,8aR)-2,2-dimethyl-3-(3-phenylpropanoyl)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazole	141018-37-3	C₂₁H₂₃NO₂	321.419
——	(S)-3-tert-Butylcarbamoyl-4-((2S,4R)-4-carboxy-2-hydroxy-5-phenyl-pentyl)-piperazine-1-carboxylic acid tert-butyl ester	1027528-21-7	C₂₆H₄₁N₃O₆	491.628
——	dihydro-5(S)-<<4-<(1,1-dimethylethoxy)carbonyl>-2(S)-(N-tert-butylcarbamoyl)piperazinyl>methyl>-3(R)-(phenylmethyl)-3(2H)-furanone	150323-36-7	C₂₆H₃₉N₃O₅	473.613
——	2(R)-(phenylmethyl)-4(S)-<(tert-butyldimethylsilyl)oxy>-5-<1-<4-<(1,1-dimethylethoxy)carbonyl>-2(S)-(N-tert-butylcarbamoyl)piperazinyl>>pentanoic acid	174139-99-2	C₃₂H₅₅N₃O₆Si	605.891

下游产品

中文名称	英文名称	CAS号	化学式	分子量
茚地那韦	indinavir	150378-17-9	C₃₆H₄₇N₅O₄	613.8
——	(1S,2R,2'R,4'S,2"S)-1-((2-Benzyl-5-(((2-(t-butyl)amino)carbonyl)-4-((thiazol-5-yl)methyl)piperazin-1-yl)-4-hydroxypentanoyl)amino)indan-2-ol	172649-44-4	C₃₄H₄₅N₅O₄S	619.828
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(3-quinolinyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl)pentanamide	——	C₄₀H₄₉N₅O₄	663.86
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(3-(6-ethoxypyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₈H₅₁N₅O₅	657.853
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(3-(2-thiomethylpyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₇H₄₉N₅O₄S	659.893
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(3-(2-methoxypyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₇H₄₉N₅O₅	643.827
——	(S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-pentyl]-4-(1H-indol-3-ylmethyl)-piperazine-2-carboxylic acid tert-butylamide	——	C₃₉H₄₉N₅O₄	651.849
——	(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide	——	C₃₉H₄₈N₄O₅	652.8
化合物 T24362	MK 944a	216863-66-0	C₃₉H₄₈N₄O₅	652.834
人参皂苷CK	L 754394	160729-91-9	C₃₈H₄₇N₅O₅	653.822
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(6-furo[3,2-b]pyridylmethyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₈H₄₇N₅O₅	653.822
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(5-(2,3-dihydrofuro[2,3-b]pyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₈H₄₉N₅O₅	655.838
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(2-(3-methylbenzo[b]furanyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₄₀H₅₀N₄O₅	666.861
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(2-thieno[2,3-b]pyridylmethyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₈H₄₇N₅O₄S	669.888
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(2-(6-methylfuro[3,2-c]pyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₉H₄₉N₅O₅	667.849
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(5-(4-chlorofuro[2,3-b]pyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₈H₄₆ClN₅O₅	688.267
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(2-(5-hydroxymethylfuro[3,2-b]pyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₉H₄₉N₅O₆	683.848
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(6-(5,7-dimethylpyrazolo[3,4-b]pyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₉H₅₁N₇O₄	681.878
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(2-(5-ethylcarboxylate furo[2,3-b]pyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₄₁H₅₁N₅O₇	725.885
——	N-(2(R)-hydroxy-1(S)-indanyl)-2(R)-phenylmethyl-4(S)-hydroxy-5-(1-(4-(6-(4-chloro-5,7-dimethylpyrazolo[3,4-b]pyridyl)methyl)-2(S)-N'-(tert-butylcarboxamido)piperazinyl))pentanamide	——	C₃₉H₅₀ClN₇O₄	716.324

反应信息

作为反应物：

描述：

[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-戊酰胺在 palladium on activated charcoal ammonium formate 、三乙胺作用下，以四氢呋喃、