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
- 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]- 186.57083 predictedDeepCCS 1.0 (2019) [M+H]+ 188.96638 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.08739 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.357 mg/mL ALOGPS logP 0.01 ALOGPS logP 0.031 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 11.56 Chemaxon pKa (Strongest Basic) -0.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 124.44 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 98.09 m3·mol-1 Chemaxon Polarizability 38.39 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