2,2-dimethylmalonic acid 5-{(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 cyclohexyl ester

HCID 76166086
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기본 정보

표준 SMILES
COc1cc(OCCO)c(F)c(C(Nc2ccc(C(N)=NC(=O)OCC(C)(C)C)cc2)c2nc(OCOC(=O)C(C)(C)C(=O)OC3CCCCC3)n(-c3ncccn3)n2)c1
InChIKey
IDFLSNDIYLRYDB-UHFFFAOYSA-N
분자식
C41H51FN8O10
평균 분자량
834.9 g/mol
단동위원소 질량
834.37121802

이름 및 식별자

우선 이름
2,2-dimethylmalonic acid 5-{(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 cyclohexyl ester
IUPAC
1-O-cyclohexyl 3-O-[[5-[[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

IDFLSNDIYLRYDB-UHFFFAOYSA-N2,2-dimethylmalonic acid 5-{(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 cyclohexyl ester

데이터베이스 식별자

PubChem CID
76166086

물성

구조 계산 물성

XLogP
7.5
극성 표면적
234 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
16
회전 가능 결합 수
21
무거운 원자 수
60

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