(S)-2-[4-[[3,5-difluoro-4-[(S)-1-propoxycarbonyl-2-[4-[1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]phenyl]ethylcarbamoyl]benzylamino]methyl]-2,6-difluorobenzoylamino]-3-[4-[1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]phenyl]propionic acid propyl ester
기본 정보
- 표준 SMILES
CCCOC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)c1c(F)cc(CNCc2cc(F)c(C(=O)N[C@@H](Cc3ccc(-c4c(C)n(C)c(=O)n(C)c4=O)cc3)C(=O)OCCC)c(F)c2)cc1F- InChIKey
PANJCUGJSBDECA-COCZKOEFSA-N- 분자식
- C54H57F4N7O10
- 평균 분자량
- 1,040.1 g/mol
- 단동위원소 질량
- 1,039.41030369
이름 및 식별자
- 우선 이름
- (S)-2-[4-[[3,5-difluoro-4-[(S)-1-propoxycarbonyl-2-[4-[1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]phenyl]ethylcarbamoyl]benzylamino]methyl]-2,6-difluorobenzoylamino]-3-[4-[1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]phenyl]propionic acid propyl ester
- IUPAC
- propyl (2S)-2-[[4-[[[3,5-difluoro-4-[[(2S)-1-oxo-1-propoxy-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]methylamino]methyl]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
이름 및 동의어
SCHEMBL15149417PANJCUGJSBDECA-COCZKOEFSA-N(S)-2-[4-[[3,5-difluoro-4-[(S)-1-propoxycarbonyl-2-[4-[1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5- yl]phenyl]ethylcarbamoyl]benzylamino]methyl]-2,6-difluorobenzoylamino]-3-[4-[1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]phenyl]propionic acid propyl ester(S)-2-[4-[[3,5-difluoro-4-[(S)-1-propoxycarbonyl-2-[4-[1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]phenyl]ethylcarbamoyl]benzylamino]methyl]-2,6-difluorobenzoylamino]-3-[4-[1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]phenyl]propionic acid propyl ester
데이터베이스 식별자
- PubChem CID
- 89720749
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 204 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 75
- 형식 전하
- 0
- 복잡도
- 2,010
관련 반응
2건
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