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 isopropyl ester

HCID 67470487
노트반응
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)n(-c3ncccn3)n2)c1
InChIKey
KTLAZDWYWPWHNC-GDLZYMKVSA-N
분자식
C38H47FN8O10
평균 분자량
794.8 g/mol
단동위원소 질량
794.33991789

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 isopropyl ester
IUPAC
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] 3-O-propan-2-yl 2,2-dimethylpropanedioate

이름 및 동의어

KTLAZDWYWPWHNC-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 isopropyl ester

데이터베이스 식별자

PubChem CID
67470487

물성

구조 계산 물성

XLogP
6.5
극성 표면적
234 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
16
회전 가능 결합 수
21
무거운 원자 수
57

관련 반응

1건
반응 기록 만들기

화합물 노트

불러오는 중…