Metabolite Bortezomib metabolite M1
- Name
- Bortezomib metabolite M1
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- G2KA73LG6T
- CAS number
- Not Available
- Weight
- Average: 356.4189
Monoisotopic: 356.184840654 - Chemical Formula
- C19H24N4O3
- InChI Key
- NEIDLJIPMZVISC-DOTOQJQBSA-N
- InChI
- InChI=1S/C19H24N4O3/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/h3-9,12-13,15,17,24H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t15-,17+/m0/s1
- IUPAC Name
- (2S)-N-[(1R)-1-hydroxy-3-methylbutyl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide
- SMILES
- CC(C)C[C@@H](O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1
- Reactions
- Bortezomib Bortezomib metabolite M1
- Bortezomib metabolite M1 Bortezomib metabolite M3
- Bortezomib metabolite M3 Bortezomib metabolite M4
- Bortezomib metabolite M1 Bortezomib metabolite M5
- Bortezomib metabolite M1 Bortezomib metabolite M25
- Bortezomib metabolite M1 Bortezomib metabolite M26
- Bortezomib metabolite M1 Bortezomib metabolite M3
- Bortezomib Bortezomib metabolite M1
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.9342103 predictedDarkChem Lite v0.1.0 [M-H]- 188.1079 predictedDeepCCS 1.0 (2019) [M+H]+ 192.2779103 predictedDarkChem Lite v0.1.0 [M+H]+ 190.4659 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.6769103 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.3279 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 29211706
- ZINC
- ZINC000095093215
- Predicted Properties
Property Value Source Water Solubility 0.0709 mg/mL ALOGPS logP 0.77 ALOGPS logP 1.14 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 11.65 Chemaxon pKa (Strongest Basic) -0.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.21 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 96.83 m3·mol-1 Chemaxon Polarizability 37.03 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