Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
查看![3-[3-[1-(2-toluoylmethyl)-2-oxo-5-benzyloxycarbonyl-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid 分子结构式](/api/mol/21202001/svg/360x280.svg)
HCID21202001
3-[3-[1-(2-toluoylmethyl)-2-oxo-5-benzyloxycarbonyl-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid
3-[[7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenylmethoxycarbonyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
C35H32N4O7620.6 g/mol
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)CN2C(=O)OCc1ccccc1
- InChIKey
- ZQLUVZOWAPEGJF-UHFFFAOYSA-N
- 分子式
- C35H32N4O7
- 平均分子量
- 620.6 g/mol
- 单同位素质量
- 620.22709937
COMPUTED
结构计算性质
- XLogP
- 4.7
- 极性表面积
- 145 Ų
- 氢键供体
- 3
- 氢键受体
- 7
- 可旋转键
- 9
- 重原子
- 46
- 形式电荷
- 0
- 复杂度
- 1,110
ALIASES
名称与别名
SCHEMBL6178904ZQLUVZOWAPEGJF-UHFFFAOYSA-N3-[3-[1-(2-toluoylmethyl)-2-oxo-5-benzyloxycarbonyl-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid
REACTIONS
参与反应
uspto-grants-2001_05 · 10.6084/m9.figshare.5104873.v1 · US06239131B1
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