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Substance Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2,3-dihydro-4-methyl-3-oxo-1H-pyrazol-1-yl)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta(S*)))-
RN: 54944-56-8
InChIKey: KDVROWCPWQNOOI-XNQXBXCDSA-M

Molecular Formula

  • C21-H23-N5-O6-S.Na

Molecular Weight

  • 495.49
 
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Names and Synonyms

Synonym

  • EINECS 259-401-6

Systematic Name

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2,3-dihydro-4-methyl-3-oxo-1H-pyrazol-1-yl)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta(S*)))-

Registry Numbers

CAS Registry Number

  • 54944-56-8

System Generated Number

  • 0054944568

Molecular Formulas

Molecular Formula

  • C21-H23-N5-O6-S.Na

Molecular Formula Fragments

  • C21-H23-N5-O6-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C21H23N5O6S.Na/c1-10-9-25(24-15(10)27)20(32)23-12(11-7-5-4-6-8-11)16(28)22-13-17(29)26-14(19(30)31)21(2,3)33-18(13)26;/h4-9,12-14,18H,1-3H3,(H,22,28)(H,23,32)(H,24,27)(H,30,31);/q;+1/p-1/t12?,13-,14+,18-;/m1./s1

InChIKey

KDVROWCPWQNOOI-XNQXBXCDSA-M

Smiles

[Na+].N12[C@H](C(S[C@@H]2[C@@H](C1=O)NC(=O)[C@@H](c1ccccc1)NC(=O)n1[nH]c(c(c1)C)=O)(C)C)C(=O)[O-]