HCID21202034

3-[3-[1-(2-toluoylmethyl)-2-oxo-5-cyclohexyl-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid

3-[[1-cyclohexyl-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C33H36N4O5568.7 g/mol

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IDENTITY

结构与身份

标准SMILES: Cc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(NC(=O)Nc1cccc(C(=O)O)c1)CN2C1CCCCC1
InChIKey: OYBKTGHOJLRFLC-UHFFFAOYSA-N
分子式: C33H36N4O5
平均分子量: 568.7 g/mol
单同位素质量: 568.26857026

COMPUTED

结构计算性质

已同步

XLogP: 5.4
极性表面积: 119 Å²
氢键供体: 3
氢键受体: 6
可旋转键: 7
重原子: 42
形式电荷: 0
复杂度: 983

ALIASES

名称与别名

共 3 条

SCHEMBL6176883OYBKTGHOJLRFLC-UHFFFAOYSA-N3-[3-[1-(2-toluoylmethyl)-2-oxo-5-cyclohexyl-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid

REACTIONS

参与反应

2 条

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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uspto-grants-2001_05 · 10.6084/m9.figshare.5104873.v1 · US06239131B1

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