基本情報
- CAS
183856-56-6- 標準SMILES
Cc1ccnc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5nccc(C)n5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1- InChIKey
JMNLVMWRVGPARO-WESAGZJESA-N- 分子式
- C45H44N8O5
- 平均分子量
- 776.9 g/mol
- 単同位体質量
- 776.34346653
名称と識別子
- 優先名称
- Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-(4-methyl-2-pyrimidinyl)-
- IUPAC
- 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[[3-[(4-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-(4-methylpyrimidin-2-yl)benzamide
名称と別名
183856-56-6CHEMBL314058Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-(4-methyl-2-pyrimidinyl)-(4aalpha,5alpha,6beta,7beta)-3,3'-(Tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethy)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene)bis(N-(4-methyl-2-pyrimidinyl)benzamide)Benzamide, 3,3'-[[(4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl]bis(methylene)]bis[N-(4-methyl-2-pyrimidinyl)-DTXSID60171503BDBM500541663-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[[3-[(4-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-(4-methylpyrimidin-2-yl)benzamide(4a.alpha.,5.alpha.,6.beta.,7.beta.)-3,3'-[Tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethy)-1H-1,3-diazepine-1,3(2H)-diyl]bis(methylene)bis[N-(4-methyl-2-pyrimidinyl)benzamide]2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(4-methyl-2-pyrimidinylcarbamoyl)benzyl]-2-oxo-(4R,5S,6S,7R)-1,3-diazepan-1-ylmethyl]phenylcarboxamido}-4-methylpyrimidine3,3'-{[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis[N-(4-methylpyrimidin-2-yl)benzamide]
物性
構造計算による物性
- XLogP
- 5
- 極性表面積
- 174 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 9
- 回転可能結合数
- 12
- 重原子数
- 58
- 形式電荷
- 0
- 複雑度
- 1,230
関連反応
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