chempirical

Ertapenem

C22H25N3O7SCAS 153832-46-3475.52 g/mol

Open in Covalent MOL file
HOONOOHSNHONHOHO
AlcoholAlkeneAmideCarboxylic acidLactamSecondary amineSulfide

Properties

Molecular formula
C22H25N3O7S
Molar mass
475.52 g/mol
Exact mass
475.1413 Da
logP
1.59Crippen estimate
Polar surface area
159.8 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
7
Stereocentres
R, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
153832-46-3
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(O)=Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey
JUZNIMUFDBIJCM-ANEDZVCMSA-N
InChI
InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1

Weigh it out

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

Names and synonyms

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

Work with Ertapenem

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

Ertapenem sodium153773-82-164 % similar Meropenem96036-03-262 % similar Meropenem trihydrate119478-56-760 % similar Doripenem148016-81-352 % similar Doripenem hydrate364622-82-251 % similar Tebipenem161715-21-547 % similar Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, hydrochloride (1:1)219909-83-846 % similar Biapenem120410-24-436 % similar

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

Elsewhere

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