uspto-grants-2013_12 · 10.6084/m9.figshare.5104873.v1 · US08598179B2
查看![4-((S)-4-tert-Butoxycarbonyl-2-{[5-(1-ethoxycarbonyl-cyclobutoxy)-1-phenyl-1H-pyrazole-3-carbonyl]-amino}-butyryl)-piperazine-1-carboxylic acid ethyl ester 分子结构式](/api/mol/66920125/svg/360x280.svg)
HCID66920125
4-((S)-4-tert-Butoxycarbonyl-2-{[5-(1-ethoxycarbonyl-cyclobutoxy)-1-phenyl-1H-pyrazole-3-carbonyl]-amino}-butyryl)-piperazine-1-carboxylic acid ethyl ester
ethyl 4-[(2S)-2-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-phenylpyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
C33H45N5O9655.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)n(-c3ccccc3)n2)CC1
- InChIKey
- RUFYOMZLPBBIJD-DEOSSOPVSA-N
- 分子式
- C33H45N5O9
- 平均分子量
- 655.7 g/mol
- 单同位素质量
- 655.32172803
COMPUTED
结构计算性质
- XLogP
- 3.6
- 极性表面积
- 159 Ų
- 氢键供体
- 1
- 氢键受体
- 10
- 可旋转键
- 16
- 重原子
- 47
- 形式电荷
- 0
- 复杂度
- 1,110
ALIASES
名称与别名
SCHEMBL1143819RUFYOMZLPBBIJD-DEOSSOPVSA-N4-((S)-4-tert-Butoxycarbonyl-2-{[5-(1-ethoxycarbonyl-cyclobutoxy)-1-phenyl-1H-pyrazole-3-carbonyl]-amino}-butyryl)-piperazine-1-carboxylic acid ethyl ester
REACTIONS
