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

HCID 22858342CAS 162849-95-8

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: NURNDOWJCSUXHT-HVCNVCAESA-N
분자식: C28H35N3O5S
평균 분자량: 525.7 g/mol

이름 및 식별자

우선 이름: 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
영어명: (2S,3S,5S)-5-(tert-Butoxycarbonylamino)-2-(N-5-thiazolylmethoxycarbonyl)amino-1,6-diphenyl-3-hydroxyhexane
분자식: C28H35N3O5S
분자량: 525.66

이름 및 동의어

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;

이름 더 보기

(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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5
극성 표면적: 138 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 7
회전 가능 결합 수: 14
무거운 원자 수: 37
형식 전하: 0
복잡도: 692

물리화학적 성질

녹는점: 119 · 119-121°C
끓는 점: 722.3 · 722.3±60.0 °C(Predicted)
밀도: 1.219 · 1.219
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 11.48 · 11.48±0.46(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지

화학 및 산업

응용 분야 · 1건

용도N-[(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.