Metabolite Cyclohexyl carboxyl glimepiride

Name
Cyclohexyl carboxyl glimepiride
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 520.598
Monoisotopic: 520.199170088
Chemical Formula
C24H32N4O7S
InChI Key
MMZLACCSCMGVHL-UHFFFAOYSA-N
InChI
InChI=1S/C24H32N4O7S/c1-3-20-15(2)14-28(21(20)29)24(33)25-13-12-16-4-10-19(11-5-16)36(34,35)27-23(32)26-18-8-6-17(7-9-18)22(30)31/h4-5,10-11,17-18H,3,6-9,12-14H2,1-2H3,(H,25,33)(H,30,31)(H2,26,27,32)
IUPAC Name
4-{[(4-{2-[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)amino]ethyl}benzenesulfonyl)carbamoyl]amino}cyclohexane-1-carboxylic acid
SMILES
CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(CC2)C(O)=O)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0219020000-ea4c38be60d24d038d8e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0501090000-d83e5f029155676c87e3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-7910110000-874517ec18b5354bb3bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0umi-1769120000-3f786d3bfe5b54b08646
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ke-9400010000-15dcb13d2c9ce708941a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0200-2900100000-e1bd783d1a01890458de
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-224.7842965
predicted
DarkChem Lite v0.1.0
[M-H]-209.56883
predicted
DeepCCS 1.0 (2019)
[M+H]+224.6114965
predicted
DarkChem Lite v0.1.0
[M+H]+211.9644
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.5970965
predicted
DarkChem Lite v0.1.0
[M+Na]+217.87692
predicted
DeepCCS 1.0 (2019)
ChemSpider
8250904
Predicted Properties
PropertyValueSource
Water Solubility0.122 mg/mLALOGPS
logP1.16ALOGPS
logP2.06Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.51Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area161.98 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity131.5 m3·mol-1Chemaxon
Polarizability54.95 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon