基本情報
- CAS
130007-46-4- 標準SMILES
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCC(=O)NCCC(=O)NCCCC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O- InChIKey
FYQJXCRPLDUHTH-KQHUPIQKSA-N- 分子式
- C43H66N8O10S
- 平均分子量
- 887.1 g/mol
- 単同位体質量
- 886.46226151
名称と識別子
- 優先名称
- epsilon-Biotinamidocaproyl-beta-ala-beta-ala-lisinopril
- IUPAC
- (2S)-1-[(2S)-6-[3-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propanoylamino]propanoylamino]-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
- 英語名
- BL 19
- 分子式
- C43H66N8O10S
- 分子量
- 887.09674
名称と別名
130007-46-4epsilon-Biotinamidocaproyl-beta-ala-beta-ala-lisinopril(2S)-1-[(2S)-6-[3-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propanoylamino]propanoylamino]-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acidBL 19BL-19BL19SCHEMBL29371845DTXSID90926563Lisinopril, epsilon biotin-amidocaproyl-beta-ala-beta-ala-Lisinopril, epsilon biotinamidocaproyl-beta-alanyl-beta-alanine-(3aS-(3aalpha,4beta(R*),6aalpha))-1-(N2-(1-Carboxy-3-phenylpropyl)-N6-(N-(N-(6-((5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)amino)-1-oxohexyl)-beta-alanyl)-beta-alanyl)-L-lysyl)-L-prolineL-Proline, 1-(N2-(1-carboxy-3-phenylpropyl)-N6-(N-(N-(6-((5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)amino)-1-oxohexyl)-beta-alanyl)-beta-alanyl)-L-lysyl)-, (3aS-(3aalpha,4beta(R*),6aalpha))-
名称をさらに表示
N~2~-(1-Carboxy-3-phenylpropyl)-N~6~-[1-hydroxy-3-({1-hydroxy-3-[(1-hydroxy-6-{[1-hydroxy-5-(2-hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentylidene]amino}hexylidene)amino]propylidene}amino)propylidene]lysylprolineN~2~-(1-Carboxy-3-phenylpropyl)-N~6~-{1-hydroxy-3-[(1-hydroxy-3-{[1-hydroxy-6-({1-hydroxy-5-[(3aR,6S,6aS)-2-hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentylidene}amino)hexylidene]amino}propylidene)amino]propylidene}-L-lysyl-L-proline
物性
構造計算による物性
- XLogP
- -1
- 極性表面積
- 290 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 12
- 回転可能結合数
- 30
- 重原子数
- 62
- 形式電荷
- 0
- 複雑度
- 1,500
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