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
- Bortezomib Bortezomib metabolite M34
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.1330713 predictedDarkChem Lite v0.1.0 [M-H]- 196.07727 predictedDeepCCS 1.0 (2019) [M+H]+ 192.2887713 predictedDarkChem Lite v0.1.0 [M+H]+ 198.8164 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.7361713 predictedDarkChem Lite v0.1.0 [M+Na]+ 206.52492 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 29211704
- ZINC
- ZINC000095093214
- Predicted Properties
Property Value Source Water Solubility 0.033 mg/mL ALOGPS logP 1.09 ALOGPS logP 1.31 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 11.61 Chemaxon pKa (Strongest Basic) -0.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.05 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 95.71 m3·mol-1 Chemaxon Polarizability 36.94 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon