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

HCID 136334037

기본 정보

표준 SMILES
C=C(C)COC(=O)N=C(N)c1ccc(N[C@@H](c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1
InChIKey
XGMWYFFXPZZWBF-RUZDIDTESA-N
분자식
C30H31FN8O7
평균 분자량
634.6 g/mol

이름 및 식별자

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

이름 및 동의어

XGMWYFFXPZZWBF-RUZDIDTESA-NAcetic acid 2-{3-[(R)-{4-[amino(2-methylallyloxycarbonylimino)methyl]phenylamino}-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy}ethyl esteracetic acid 2-{3-[(R)-{4-[amino(2-methylallyloxycarbonylimino)methyl]phenylamino}-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxyl}ethyl ester

데이터베이스 식별자

PubChem CID
136334037

물성

구조 계산 물성

XLogP
4
극성 표면적
192 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
12
회전 가능 결합 수
15
무거운 원자 수
46

관련 반응

7건

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