Talampicillin hydrochloride (CHEM018340)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:10:06 UTC
Update Date2016-11-09 01:15:47 UTC
Accession NumberCHEM018340
Identification
Common NameTalampicillin hydrochloride
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Amino-N-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-{[(3-oxo-1,3-dihydro-2-benzofuran-1-yl)oxy]carbonyl}-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate hydrochlorideGenerator
Chemical FormulaC24H24ClN3O6S
Average Molecular Mass517.980 g/mol
Monoisotopic Mass517.107 g/mol
CAS Registry Number39878-70-1
IUPAC Name2-amino-N-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-{[(3-oxo-1,3-dihydro-2-benzofuran-1-yl)oxy]carbonyl}-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidic acid hydrochloride
Traditional Name2-amino-N-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-{[(3-oxo-1H-2-benzofuran-1-yl)oxy]carbonyl}-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidic acid hydrochloride
SMILESCl.[H]C(N)(C(O)=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(=O)OC1([H])OC(=O)C2=CC=CC=C12)C1=CC=CC=C1
InChI IdentifierInChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15?,16-,17+,20-,23?;/m1./s1
InChI KeyPAZSYTCTHYSIAO-UIWLHMQFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentPenicillins
Alternative Parents
Substituents
  • Penicillin
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Benzofuranone
  • Isobenzofuranone
  • Phthalide
  • Phenylacetamide
  • Isocoumaran
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Thiazolidine
  • Amino acid or derivatives
  • Azetidine
  • Carboxamide group
  • Carboxylic acid ester
  • Lactone
  • Secondary carboxylic acid amide
  • Thioether
  • Hemithioaminal
  • Acetal
  • Azacycle
  • Oxacycle
  • Dialkylthioether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrochloride
  • Organic nitrogen compound
  • Amine
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP1.92ALOGPS
logP0.65ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.73ChemAxon
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area131.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.22 m³·mol⁻¹ChemAxon
Polarizability47.84 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-fb9350f8fa75fc16b7e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000090000-fb9350f8fa75fc16b7e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000090000-fb9350f8fa75fc16b7e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-c3c2fb1093c2087baf69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000090000-c3c2fb1093c2087baf69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000090000-c3c2fb1093c2087baf69Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID20055558
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available