6-{2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

HCID 4835

基本情報

標準SMILES: CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O
InChIKey: IVBHGBMCVLDMKU-UHFFFAOYSA-N
分子式: C23H27N5O7S
平均分子量: 517.6 g/mol

名称と識別子

優先名称: 6-{2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC: 6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

名称と別名

SCHEMBL4486297498531-49-06-{2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidCHEMBL1616926EBC-13282STK397060AKOS005434036DB-017799ST50891174EN300-276946956-(2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6-{[{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

名称をさらに表示

6-{2-[(4-ethyl-2,3-dioxo(1,4-diazaperhydroinyl))carbonylamino]-2-phenylacetyla mino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6beta-[(R)-2-(4-ethyl-2,3-dioxo-piperazine-1-carbonylamino)-2-phenyl-acetylamino]-penicillanic acid

データベース識別子

PubChem CID: 4835
ChEMBL: CHEMBL1616926

物性

構造計算による物性

XLogP: 0.5
極性表面積: 182 Å²
水素結合供与体数: 3
水素結合受容体数: 8
回転可能結合数: 6
重原子数: 36
形式電荷: 0
複雑度: 982

実験および物理化学的性質

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