2,2-dimethylmalonic acid 5-{(R)-(4-{amino(2,2-dimethylpropoxycarbonylimino)methyl}phenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester t-butyl ester

HCID 68212850
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
COc1cc(OCCO)c(F)c([C@@H](Nc2ccc(C(N)=NC(=O)OCC(C)(C)C)cc2)c2nc(OCOC(=O)C(C)(C)C(=O)OC(C)(C)C)n(-c3ncccn3)n2)c1
InChIKey
GXQAJJRPPJFYOC-GDLZYMKVSA-N
분자식
C39H49FN8O10
평균 분자량
808.9 g/mol
단동위원소 질량
808.35556795

이름 및 식별자

우선 이름
2,2-dimethylmalonic acid 5-{(R)-(4-{amino(2,2-dimethylpropoxycarbonylimino)methyl}phenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester t-butyl ester
IUPAC
3-O-tert-butyl 1-O-[[5-[(R)-[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl] 2,2-dimethylpropanedioate

이름 및 동의어

GXQAJJRPPJFYOC-GDLZYMKVSA-N2,2-dimethylmalonic acid 5-{(R)-(4-{amino(2,2-dimethylpropoxycarbonylimino)methyl}phenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester t-butyl ester

데이터베이스 식별자

PubChem CID
68212850

물성

구조 계산 물성

XLogP
6.7
극성 표면적
234 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
16
회전 가능 결합 수
21
무거운 원자 수
58

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