Metabolite Bortezomib metabolite M34

Name
Bortezomib metabolite M34
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 354.403
Monoisotopic: 354.16919059
Chemical Formula
C19H22N4O3
InChI Key
WREPYMVPDVCLPX-HNNXBMFYSA-N
InChI
InChI=1S/C19H22N4O3/c1-13(2)10-17(24)23-18(25)15(11-14-6-4-3-5-7-14)22-19(26)16-12-20-8-9-21-16/h3-9,12-13,15H,10-11H2,1-2H3,(H,22,26)(H,23,24,25)/t15-/m0/s1
IUPAC Name
(2S)-N-(3-methylbutanoyl)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide
SMILES
CC(C)CC(=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-054o-9471000000-acd2010fe0a78fde5e83
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-4379000000-5f410f5f69b8057901e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1129000000-ef3ca5724f5befc8ab04
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adi-5793000000-6cc293db6d0bf4c71f70
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9763000000-8b2a2c3d396896747007
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-6911000000-93eb82b5c995a1877fef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9420000000-b8b432f91efa1ae6d52c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.1330713
predicted
DarkChem Lite v0.1.0
[M-H]-196.07727
predicted
DeepCCS 1.0 (2019)
[M+H]+192.2887713
predicted
DarkChem Lite v0.1.0
[M+H]+198.8164
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.7361713
predicted
DarkChem Lite v0.1.0
[M+Na]+206.52492
predicted
DeepCCS 1.0 (2019)
ChemSpider
29211704
ZINC
ZINC000095093214
Predicted Properties
PropertyValueSource
Water Solubility0.033 mg/mLALOGPS
logP1.09ALOGPS
logP1.31Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)11.61Chemaxon
pKa (Strongest Basic)-0.59Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area101.05 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity95.71 m3·mol-1Chemaxon
Polarizability36.94 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon