Methy (3S,8S,9S)-3-(1,1-Dimethylethyl)-8-hydroxy-13,13-dimethyl-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-12-oxa-2,5,6,10-tetraazatetradecanoic Acid Ester
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기본 정보
- CAS
857904-03-1- 표준 SMILES
COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C- InChIKey
WGQXAHYRVCXBOB-OIFRRMEBSA-N- 분자식
- C35H47N5O6
- 평균 분자량
- 633.8 g/mol
이름 및 식별자
- 우선 이름
- Methy (3S,8S,9S)-3-(1,1-Dimethylethyl)-8-hydroxy-13,13-dimethyl-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-12-oxa-2,5,6,10-tetraazatetradecanoic Acid Ester
- IUPAC
- tert-butyl N-[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate
- 영어명
- 12-Oxa-2,5,6,10-tetraazatetradecanoic acid, 3-(1,1-diMethylethyl)-8-hydroxy-13,13-diMethyl-4,11-dioxo-9-(phenylMethyl)-6-[[4-(2-pyridinyl)phenyl]Methyl]-, Methyl ester, (3S,8S,9S)-
- 분자식
- C35H47N5O6
- 분자량
- 633.78
이름 및 동의어
857904-03-1Methy (3S,8S,9S)-3-(1,1-Dimethylethyl)-8-hydroxy-13,13-dimethyl-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-12-oxa-2,5,6,10-tetraazatetradecanoic Acid EsterSCHEMBL791455712-Oxa-2,5,6,10-tetraazatetradecanoic acid, 3-(1,1-diMethylethyl)-8-hydroxy-13,13-diMethyl-4,11-dioxo-9-(phenylMethyl)-6-[[4-(2-pyridinyl)phenyl]Methyl]-, Methyl ester, (3S,8S,9S)-Atazanavir Impurity 33(3S, 4S, 9S)-tert-butyl 3-benzyl-9-tert-butyl-4-hydroxy-8, 11-dioxo-6-(4-(pyridin-2-yl)benzyl)-12-oxa-2, 6, 7, 10-tetraazatridecan-1-oateMethyl (3S,8S,9S)-3-(1,1-Dimethylethyl)-8-hydroxy-13,13-dimethyl-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-12-oxa-2,5,6,10-tetraazatetradecanoic Acid Ester
데이터베이스 식별자
- CAS
857904-03-1
물성
구조 계산 물성보충 중
- XLogP
- 5.5
- 극성 표면적
- 142 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 952
화학 및 산업
응용 분야
용도Methy (3S,8S,9S)-3-(1,1-Dimethylethyl)-8-hydroxy-13,13-dimethyl-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-12-oxa-2,5,6,10-tetraazatetradecanoic Acid Ester is an intermediate used in the synthesis of Atazanavir-d9 (A790053), which is the deuterated analog of Atazanavir (A790051), a azapeptide HIV protease inhibitor derivative. Atazanavir have been investigated as potential treatment of human immunodeficiency virus (HIV) and for anticancer purposes.
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