Metabolite doripenem-M1
- Name
- doripenem-M1
- Description
- Not Available
- Structure
Structure for doripenem-M1
- Synonyms
- Not Available
- UNII
- 2RGM29ZCR8
- CAS number
- Not Available
- Weight
- Average: 440.53
Monoisotopic: 440.139941606 - Chemical Formula
- C15H28N4O7S2
- InChI Key
- PJNKVKHAJNEENW-OZULOKFQSA-N
- InChI
- InChI=1S/C15H28N4O7S2/c1-6-11(10(7(2)20)14(21)22)19-12(15(23)24)13(6)27-9-3-8(17-5-9)4-18-28(16,25)26/h6-13,17-20H,3-5H2,1-2H3,(H,21,22)(H,23,24)(H2,16,25,26)/t6-,7-,8+,9+,10-,11-,12?,13?/m1/s1
- IUPAC Name
- (4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-3-{[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl}pyrrolidine-2-carboxylic acid
- SMILES
- [H][C@]([C@@H](C)O)(C(O)=O)[C@]1([H])NC(C(S[C@]2([H])CN[C@H](CNS(N)(=O)=O)C2)[C@@H]1C)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.47421 predictedDeepCCS 1.0 (2019) [M+H]+ 190.36963 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.09196 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 26393964
- ChEMBL
- CHEMBL1689099
- Predicted Properties
Property Value Source Water Solubility 2.26 mg/mL ALOGPS logP -2.2 ALOGPS logP -7.4 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.54 Chemaxon pKa (Strongest Basic) 10.69 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 191.08 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 100.73 m3·mol-1 Chemaxon Polarizability 43.68 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon