(S)-2-[4-[[3,5-difluoro-4-[(S)-1-methoxycarbonyl-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 methyl ester
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基本情報
- 標準SMILES
COC(=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)OC)c(F)c2)cc1F- InChIKey
VHDDIHNBEVXWBO-UWXQCODUSA-N- 分子式
- C50H49F4N7O10
- 平均分子量
- 984 g/mol
- 単同位体質量
- 983.34770343
名称と識別子
- 優先名称
- (S)-2-[4-[[3,5-difluoro-4-[(S)-1-methoxycarbonyl-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 methyl ester
- IUPAC
- methyl (2S)-2-[[4-[[[3,5-difluoro-4-[[(2S)-1-methoxy-1-oxo-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
名称と別名
SCHEMBL15149623VHDDIHNBEVXWBO-UWXQCODUSA-N(S)-2-[4-[[3,5-difluoro-4-[(S)-1-methoxycarbonyl-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 methyl ester(S)-2-[4-[[3,5-difluoro-4-[(S)-1-methoxycarbonyl-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 methyl ester
データベース識別子
- PubChem CID
- 89720945
物性
構造計算による物性補完中
- XLogP
- 4.5
- 極性表面積
- 204 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 15
- 回転可能結合数
- 18
- 重原子数
- 71
- 形式電荷
- 0
- 複雑度
- 1,940
関連反応
1 件
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