3-methoxy-2,2-dimethylpropionic acid 5-[(R)-[3-(2-acetoxyethoxy)-2-fluoro-5-methoxyphenyl]-(4-{amino[2-methylallyloxycarbonylimino]methyl}-phenylamino)methyl]-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester propanesulfonate

HCID 86677406
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기본 정보

표준 SMILES
C=C(C)COC(=O)N=C(N)c1ccc(N[C@@H](c2nc(OCOC(=O)C(C)(C)COC)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1.CCCS(=O)(=O)O
InChIKey
FSYRJLZUIZQSFZ-VNUFCWELSA-N
분자식
C40H51FN8O13S
평균 분자량
902.9 g/mol

이름 및 식별자

우선 이름
3-methoxy-2,2-dimethylpropionic acid 5-[(R)-[3-(2-acetoxyethoxy)-2-fluoro-5-methoxyphenyl]-(4-{amino[2-methylallyloxycarbonylimino]methyl}-phenylamino)methyl]-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester propanesulfonate
IUPAC
[5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate;propane-1-sulfonic acid

이름 및 동의어

FSYRJLZUIZQSFZ-VNUFCWELSA-N3-methoxy-2,2-dimethylpropionic acid 5-[(R)-[3-(2-acetoxyethoxy)-2-fluoro-5-methoxyphenyl]-(4-{amino[2-methylallyloxycarbonylimino]methyl}-phenylamino)methyl]-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester propanesulfonate3-methoxy-2,2-dimethylpropionic acid 5-[(R)-[3-(2-acetoxyethoxy)-2-fluoro-5-methoxyphenyl]-(4-{amino[2-methylallyloxycarbonylimino]methyl}phenylamino)methyl]-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester propanesulfonate

데이터베이스 식별자

PubChem CID
86677406

물성

구조 계산 물성

극성 표면적
285 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
19
회전 가능 결합 수
24
무거운 원자 수
63

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