Metabolite Cyclohexyl hydroxymethyl glimepiride

Name
Cyclohexyl hydroxymethyl glimepiride
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 506.615
Monoisotopic: 506.21990553
Chemical Formula
C24H34N4O6S
InChI Key
YUNQMQLWOOVHKI-UHFFFAOYSA-N
InChI
InChI=1S/C24H34N4O6S/c1-3-21-16(2)14-28(22(21)30)24(32)25-13-12-17-6-10-20(11-7-17)35(33,34)27-23(31)26-19-8-4-18(15-29)5-9-19/h6-7,10-11,18-19,29H,3-5,8-9,12-15H2,1-2H3,(H,25,32)(H2,26,27,31)
IUPAC Name
3-ethyl-N-(2-{4-[({[4-(hydroxymethyl)cyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide
SMILES
CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(CO)CC2)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0209010000-90ecc58b5aa19da4b76e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0300090000-a1e00d3231c5526dbeea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9801210000-4ada5902d0d2c1b38efc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nmr-1549010000-77f27746715a057e63ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08pi-3901110000-b8b7322ab0f417c070e0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052e-9400010000-6020e161d35ed090e4e8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-233.4626879
predicted
DarkChem Lite v0.1.0
[M-H]-215.80653
predicted
DeepCCS 1.0 (2019)
[M+H]+234.5195879
predicted
DarkChem Lite v0.1.0
[M+H]+218.2021
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.0956879
predicted
DarkChem Lite v0.1.0
[M+Na]+224.11462
predicted
DeepCCS 1.0 (2019)
ChemSpider
115790
ZINC
ZINC000022060680
Predicted Properties
PropertyValueSource
Water Solubility0.132 mg/mLALOGPS
logP1.69ALOGPS
logP1.76Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.32Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area144.91 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity131.66 m3·mol-1Chemaxon
Polarizability54.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon