Acetic acid 2-(3-{(R)-(4-{amino[2-methylallyloxycarbonylimino]methyl}phenylamino)-[5-(2-fluoro-1,1-dimethylethoxycarbonyloxymethoxy)-1-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yl]methyl}-2-fluoro-5-methoxyphenoxy)ethyl ester

HCID 86677421
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
C=C(C)COC(=O)N=C(N)c1ccc(N[C@H](c2cc(OC)cc(OCCOC(C)=O)c2F)C2N=C(OC(C)(C)OC(=O)OCCF)N(c3ncccn3)N2)cc1
InChIKey
VLEUSERCEWIEKX-FDOABKJOSA-N
분자식
C36H42F2N8O10
평균 분자량
784.8 g/mol

이름 및 식별자

우선 이름
Acetic acid 2-(3-{(R)-(4-{amino[2-methylallyloxycarbonylimino]methyl}phenylamino)-[5-(2-fluoro-1,1-dimethylethoxycarbonyloxymethoxy)-1-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yl]methyl}-2-fluoro-5-methoxyphenoxy)ethyl ester
IUPAC
2-[2-fluoro-3-[(R)-[3-[2-(2-fluoroethoxycarbonyloxy)propan-2-yloxy]-2-pyrimidin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-5-methoxyphenoxy]ethyl acetate

이름 및 동의어

VLEUSERCEWIEKX-FDOABKJOSA-NAcetic acid 2-(3-{(R)-(4-{amino[2-methylallyloxycarbonylimino]methyl}phenylamino)-[5-(2-fluoro-1,1-dimethylethoxycarbonyloxymethoxy)-1-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yl]methyl}-2-fluoro-5-methoxyphenoxy)ethyl ester

데이터베이스 식별자

PubChem CID
86677421

물성

구조 계산 물성

XLogP
5.5
극성 표면적
220 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
17
회전 가능 결합 수
22
무거운 원자 수
56

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