((2S,3S,5S)-3-ヒドロキシ-1,6-ジフェニルヘキサン-2,5-ジイル)ジカルバミン酸TERT-ブチル(チアゾール-5-イルメチル)

Thiazol-5-ylmethyl ((1S,2S,4S)-1-benzyl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-5-phenylpentyl)carbamate

HCID 22858342

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 162849-95-8
標準SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: NURNDOWJCSUXHT-HVCNVCAESA-N
分子式: C28H35N3O5S
平均分子量: 525.7 g/mol

名称と識別子

優先名称: Thiazol-5-ylmethyl ((1S,2S,4S)-1-benzyl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-5-phenylpentyl)carbamate
IUPAC: tert-butyl N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]carbamate
現地名: ((2S,3S,5S)-3-ヒドロキシ-1,6-ジフェニルヘキサン-2,5-ジイル)ジカルバミン酸TERT-ブチル(チアゾール-5-イルメチル)
英語名: (2S,3S,5S)-5-(tert-Butoxycarbonylamino)-2-(N-5-thiazolylmethoxycarbonyl)amino-1,6-diphenyl-3-hydroxyhexane
分子式: C28H35N3O5S
分子量: 525.66

名称と別名

162849-95-8Ritonavir EP Impurity Jtert-Butyl (thiazol-5-ylmethyl) ((2S,3S,5S)-3-hydroxy-1,6-diphenylhexane-2,5-diyl)dicarbamateA8Y2Q7CAUVN-[(1S,2S,4S)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamic Acid 5-Thiazolylmethyl EsterThiazol-5-ylmethyl ((1S,2S,4S)-1-benzyl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-5-phenylpentyl)carbamateCarbamic acid, N-((1S,2S,4S)-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)-, 5-thiazolylmethyl estertert-Butyl N-((1S,3S,4S)-1-benzyl-3-hydroxy-5-phenyl-4-(((thiazol-5-ylmethoxy)carbonyl)amino)pentyl)carbamatetert-butyl N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]carbamateRitonavir impurity J [EP]UNII-A8Y2Q7CAUV[1S-(1R*,2R*,4R*)]-[4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamic Acid 5-Thiazolylmethyl Ester; tert-Butyl N-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5-phenyl-4-[[(thiazol-5-ylmethoxy)carbonyl]amino]pentyl]carbamate; Ritonavir EP Impurity J;

名称をさらに表示

((2S,3S,5S)-3-ヒドロキシ-1,6-ジフェニルヘキサン-2,5-ジイル)ジカルバミン酸TERT-ブチル(チアゾール-5-イルメチル)(2S,3S,5S)-5-(T-BUTYLOXYCARBONYLAMINO)-2-(N-((5-THIAZOLYL)METHOXYCARBONYL)AMINO)-3-HYDROXY-1,6-DIPHENYLHEXANERitonavir EP IMP JRitonavir Impurity 10Ritonavir Boc-aminoalcoholRitonavir EP Impurity J(BP Impurity J)Ritonavir Impurity 10(Ritonavir EP Impurity J)Ritonavir EP Impurity J/ Ritonavir BOC-Aminoalcohol(2S, 3S, 5S) -5- (tert butoxycarbonyl) amino-2-amino-3-hydroxy-1,6-diphenylethanetert-Butyl-N-[(1S,3S,4S)-1-benzyl-3-hydroxy-5-phenyl-4-[[(thiazol-5-ylmethoxy)carbonyl]amino]pentyl

Carbamic acid, N-[(1S,2S,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl esterRitonavir impurity, boc-aminoalcohol- [USP]SCHEMBL3048814NURNDOWJCSUXHT-HVCNVCAESA-NAKOS015896460AC-28970RITONAVIR IMPURITY J [EP IMPURITY]Q27273781

データベース識別子

CAS: 162849-95-8
PubChem CID: 22858342
UNII: A8Y2Q7CAUV
Nikkaji: J3.400.975I

物性

構造計算による物性

XLogP: 5
極性表面積: 138 Å²
水素結合供与体数: 3
水素結合受容体数: 7
回転可能結合数: 14
重原子数: 37
形式電荷: 0
複雑度: 692

物理化学的性質

融点: 119 · 119-121°C
沸点: 722.3 · 722.3±60.0 °C(Predicted)
比重(密度): 1.219 · 1.219
貯蔵温度: -20 °C · -20°C Freezer
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 11.48 · 11.48±0.46(Predicted)
外見: 個体
色: ホワイトからオフホワイト

化学と産業

応用分野 · 1 件

使用N-[(1S,2S,4S)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamic Acid 5-Thiazolylmethyl Ester (Ritonavir EP Impurity J) is an intermediate in the synthesis of Ritonavir (R535000), a selective HIV protease inhibitor used for the treatment of HIV infections and AIDS.