Metabolite Bortezomib metabolite M5

Name
Bortezomib metabolite M5
Description
Not Available
Structure
Synonyms
Not Available
UNII
C2Y2PL9PK6
CAS number
Not Available
Weight
Average: 372.4183
Monoisotopic: 372.179755276
Chemical Formula
C19H24N4O4
InChI Key
OPMJHASCCIGLJS-GOEBONIOSA-N
InChI
InChI=1S/C19H24N4O4/c1-19(2,27)11-16(24)23-17(25)14(10-13-6-4-3-5-7-13)22-18(26)15-12-20-8-9-21-15/h3-9,12,14,16,24,27H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t14-,16+/m0/s1
IUPAC Name
(2S)-N-[(1R)-1,3-dihydroxy-3-methylbutyl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide
SMILES
CC(C)(O)C[C@@H](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-MSsplash10-056u-9481000000-fc8f8e20a4acc517df78
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0269000000-eba846cec802ab9066aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0129000000-b407262fbd54294f31d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pj0-2934000000-4fa2ff042f9a7389b9fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006y-4931000000-855dba6dcb31ef01ff37
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2911000000-55bad15d07c485e69f22
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9711000000-da273253cc487ec90ab7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.57083
predicted
DeepCCS 1.0 (2019)
[M+H]+188.96638
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.08739
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.357 mg/mLALOGPS
logP0.01ALOGPS
logP0.031Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)11.56Chemaxon
pKa (Strongest Basic)-0.59Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area124.44 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity98.09 m3·mol-1Chemaxon
Polarizability38.39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon