Doripenem

C15H24N4O6S2CAS 148016-81-3420.50 g/mol

Open in Covalent MOL file
OHONOHOSNHHNSNH2OO
AlcoholAlkeneAmideCarboxylic acidLactamSecondary amineSulfide

Properties

Molecular formula
C15H24N4O6S2
Molar mass
420.50 g/mol
Exact mass
420.1137 Da
logP
-1.60Crippen estimate
Polar surface area
162.1 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
7
Stereocentres
R, S, S, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
148016-81-3
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIKey
AVAACINZEOAHHE-VFZPANTDSA-N
InChI
InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1

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Names and synonyms

6 names
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-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-[[(aminosulfonyl)amino]methyl]-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-[[(Aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • S 4661
  • Doribax
  • Finibax

Work with Doripenem

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Doripenem hydrate364622-82-2Hydrate

Similar compounds

Meropenem96036-03-265 % similar Meropenem trihydrate119478-56-763 % similar Ertapenem153832-46-352 % similar Tebipenem161715-21-551 % similar Ertapenem sodium153773-82-142 % similar Biapenem120410-24-439 % similar Faropenem106560-14-938 % similar Tebipenem pivoxil161715-24-835 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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