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

HCID 86677417
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기본 정보

표준 SMILES
C=C(C)COC(=O)N=C(N)c1ccc(N[C@@H](c2nc(OCOC(=O)OC(C)C)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1
InChIKey
XNYJRCQVPDQUCB-GDLZYMKVSA-N
분자식
C35H39FN8O10
평균 분자량
750.7 g/mol

이름 및 식별자

우선 이름
Acetic acid 2-{3-[(R)-(4-{amino[2-methylallyloxycarbonylimino]methyl}phenylamino)-(5-isopropoxycarbonyloxymethoxy-1-pyrimidin-2-yl-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-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate

이름 및 동의어

XNYJRCQVPDQUCB-GDLZYMKVSA-NAcetic acid 2-{3-[(R)-(4-{amino[2-methylallyloxycarbonylimino]methyl}phenylamino)-(5-isopropoxycarbonyloxymethoxy-1-pyrimidin-2-yl-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-isopropoxycarbonyloxymethoxy-1-pyrimidin-2-yl-1H-[1,2,4]triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxyl}ethyl ester

데이터베이스 식별자

PubChem CID
86677417

물성

구조 계산 물성

XLogP
6.1
극성 표면적
223 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
16
회전 가능 결합 수
21
무거운 원자 수
54

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