基本情報
- CAS
183860-49-3- 標準SMILES
O=C(Nc1ncc(Cl)cc1Cl)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ncc(Cl)cc4Cl)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1- InChIKey
IQDCZKUNYMTBBJ-WESAGZJESA-N- 分子式
- C45H38Cl4N6O5
- 平均分子量
- 884.6 g/mol
- 単同位体質量
- 882.165779
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-(3,5-dichloro-2-pyridinyl)-
- IUPAC
- 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-[(3,5-dichloro-2-pyridinyl)carbamoyl]phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(3,5-dichloro-2-pyridinyl)benzamide
名称と別名
183860-49-3CHEMBL421730Benzamide, 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-(3,5-dichloro-2-pyridinyl)-(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-(3,5-dichloro-2-pyridinyl)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-(3,5-dichloro-2-pyridinyl)-DTXSID50171512BDBM50054162(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-(3,5-dichloro-2-pyridinyl)benzamide]3,3'-{[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis[N-(3,5-dichloropyridin-2-yl)benzamide]3,5-dichloro-2-{3-[4,7-dibenzyl-3-[3-(3,5-dichloro-2-pyridylcarbamoyl)benzyl]-5,6-dihydroxy-2-oxo-(4R,5S,6S,7R)-1,3-diazepan-1-ylmethyl]phenylcarboxamido}pyridine3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-[(3,5-dichloro-2-pyridyl)carbamoyl]phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(3,5-dichloro-2-pyridyl)benzamide
物性
構造計算による物性
- XLogP
- 8
- 極性表面積
- 148 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 7
- 回転可能結合数
- 12
- 重原子数
- 60
- 形式電荷
- 0
- 複雑度
- 1,310
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