chempirical

Cefbuperazone

C22H29N9O9S2CAS 76610-84-9627.65 g/mol

Open in Covalent MOL file
NNONHOHNOONOOHSNNNNSOHOO
AlcoholAlkeneAmideCarboxylic acidEtherLactamSulfide

Properties

Molecular formula
C22H29N9O9S2
Molar mass
627.65 g/mol
Exact mass
627.1530 Da
Melting point
118–120 °C
logP
-1.79Crippen estimate
Polar surface area
236.5 Ų
H-bond donors / acceptors
4 / 13
Rotatable bonds
10
Stereocentres
R, S, R, Sin SMILES atom order

Identifiers

CAS number
76610-84-9
SMILES
CCN1CCN(C(O)=N[C@@H](C(O)=N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]32)[C@H](C)O)C(=O)C1=O
InChIKey
SMSRCGPDNDCXFR-CYWZMYCQSA-N
InChI
InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R,3S)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-[6α,7α,7(2R*,3S*)]]-
  • (6R,7S)-7-[[(2R,3S)-2-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Work with Cefbuperazone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cefotetan69712-56-759 % similar Cefoperazone62893-19-057 % similar Cefmetazole56796-20-455 % similar Cefminox75481-73-153 % similar Moxalactam64952-97-246 % similar (6R,7S)-7-[[(2R)-2-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid1315481-36-745 % similar Cefamandole34444-01-442 % similar Cefminox sodium75498-96-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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