chempirical

Meropenem trihydrate

C17H31N3O8SCAS 119478-56-7437.51 g/mol

Open in Covalent MOL file
OHONOHOSNHONH2OH2OH2O
AlcoholAlkeneAmideCarboxylic acidLactamSecondary amineSulfide

Properties

Molecular formula
C17H31N3O8S
Molar mass
437.51 g/mol
Exact mass
437.1832 Da
logP
-2.78Crippen estimate
Polar surface area
204.7 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
5
Stereocentres
R, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
119478-56-7
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12.O.O.O
InChIKey
CTUAQTBUVLKNDJ-OBZXMJSBSA-N
InChI
InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1

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Names and synonyms

3 names
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, hydrate (1:3), (4R,5S,6S)-
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-, trihydrate, [4R-[3(3S*,5S*),4α,5β,6β(R*)]]-
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, trihydrate, (4R,5S,6S)-

Work with Meropenem trihydrate

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

Meropenem96036-03-295 % similar Doripenem hydrate364622-82-267 % similar Doripenem148016-81-363 % similar Ertapenem153832-46-360 % similar Tebipenem161715-21-553 % similar Ertapenem sodium153773-82-148 % similar Biapenem120410-24-440 % similar Faropenem106560-14-939 % similar

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

Elsewhere

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