{1-[1'-Methanesulfonyl-5-(4'-{2-[1-(2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1',2',4',5'-tetrahydro-1H-[2,4']biimidazolyl-3'-carbonyl]-2-methyl-propyl}-carbamic acid methyl ester
基本情報
- 標準SMILES
COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CN(S(C)(=O)=O)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C- InChIKey
YABUJIJUIGRUEQ-UHFFFAOYSA-N- 分子式
- C40H51N9O8S
- 平均分子量
- 818 g/mol
名称と識別子
- 優先名称
- {1-[1'-Methanesulfonyl-5-(4'-{2-[1-(2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1',2',4',5'-tetrahydro-1H-[2,4']biimidazolyl-3'-carbonyl]-2-methyl-propyl}-carbamic acid methyl ester
- IUPAC
- methyl N-[1-[2-[5-[4-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
名称と別名
SCHEMBL204385YABUJIJUIGRUEQ-UHFFFAOYSA-N{1-[1'-Methanesulfonyl-5-(4'-{2-[1-(2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1',2',4',5'-tetrahydro-1H-[2,4']biimidazolyl-3'-carbonyl]-2-methyl-propyl}-carbamic acid methyl ester{1-[1'-Methanesulfonyl-5-(4'-{2-[1-(2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1',2',4',5'-tetrahydro-1H-[2,4]biimidazolyl-3'-carbonyl]-2-methyl-propyl}-carbamic acid methyl ester
データベース識別子
- PubChem CID
- 66620599
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 220 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 11
- 回転可能結合数
- 14
- 重原子数
- 58
- 形式電荷
- 0
- 複雑度
- 1,550
関連反応
6 件
化合物ノート
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