(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
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基本情報
- CAS
62893-19-0- 標準SMILES
CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O- InChIKey
GCFBRXLSHGKWDP-WTKTZPJXSA-N- 分子式
- C25H27N9O8S2
- 平均分子量
- 645.7 g/mol
- 単同位体質量
- 645.1424012
概要
(6R,7R)-7-[(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene)amino]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is a peptide.
名称と識別子
- 優先名称
- (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- IUPAC
- (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- 英語名
- Cefoperazone Impurity 18
- 分子式
- C25H27N9O8S2
- 分子量
- 645.67
名称と別名
68779-10-2Cefoperazonum [INN-Latin]Cefoperazono [INN-Spanish]Cefoperazone Impurity N11SCHEMBL16091123CHEBI:184853AKOS015895665(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-(2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido)-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-[(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene)amino]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
物性
構造計算による物性補完中
- XLogP
- -0.7
- 極性表面積
- 271 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 13
- 回転可能結合数
- 9
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 1,250
実験および物理化学的性質
LogP-0.74
Solubility2.86e-01 g/L
Melting Point167 - 171 °C
Physical DescriptionSolid
化学と産業
薬理情報
Cellular LocationsCytoplasm
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