(Q83126012)

English

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,2-dihydro-2-oxo-6-(1-propenyl)-3-pyridinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2-alpha,5-alpha,6-beta(S*)))-

chemical compound

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

548.13416442 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₅H₂₅N₄NaO₇S

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based on heuristic

inferred from SMILES

canonical SMILES

CC=Cc1ccc(C(O)=NC(C(O)=NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccc([O-])cc2)c(O)n1.[Na+]

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C/C=C/c1ccc(C(O)=NC(C(O)=N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccc([O-])cc2)c(O)n1.[Na+]

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C25H26N4O7S.Na/c1-4-5-13-8-11-15(19(31)26-13)20(32)27-16(12-6-9-14(30)10-7-12)21(33)28-17-22(34)29-18(24(35)36)25(2,3)37-23(17)29;/h4-11,16-18,23,30H,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,35,36);/q;+1/p-1/b5-4+;/t16?,17-,18-,23-;/m0./s1

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InChIKey

AIIMPFLXEKBILU-OUBUBPDHSA-M

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26 December 2021

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DSSTOX compound identifier

DTXCID90164842

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(Q83126012)

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,2-dihydro-2-oxo-6-(1-propenyl)-3-pyridinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2-alpha,5-alpha,6-beta(S*)))-

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