Metabolite Bortezomib metabolite M27
- Name
- Bortezomib metabolite M27
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 372.4183
Monoisotopic: 372.179755276 - Chemical Formula
- C19H24N4O4
- InChI Key
- IVVZGLULYNUZDU-SXUUOERCSA-N
- InChI
- InChI=1S/C19H24N4O4/c1-12(2)16(24)19(27)23-17(25)14(10-13-6-4-3-5-7-13)22-18(26)15-11-20-8-9-21-15/h3-9,11-12,14,16,19,24,27H,10H2,1-2H3,(H,22,26)(H,23,25)/t14-,16?,19-/m0/s1
- IUPAC Name
- (2S)-N-[(1S)-1,2-dihydroxy-3-methylbutyl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide
- SMILES
- CC(C)C(O)[C@H](O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1
- Reactions
- Bortezomib Bortezomib metabolite M2
- Bortezomib metabolite M2 Bortezomib metabolite M3
- Bortezomib metabolite M2 Bortezomib metabolite M6
- Bortezomib metabolite M2 Bortezomib metabolite M8
- Bortezomib metabolite M8 Bortezomib metabolite M33
- Bortezomib metabolite M2 Bortezomib metabolite M27
- Bortezomib metabolite M2 Bortezomib metabolite M28
- Bortezomib Bortezomib metabolite M2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.31618 predictedDeepCCS 1.0 (2019) [M-H]- 187.31618 predictedDeepCCS 1.0 (2019) [M+H]+ 189.67418 predictedDeepCCS 1.0 (2019) [M+H]+ 189.67418 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.0405 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.0405 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.462 mg/mL ALOGPS logP 0.11 ALOGPS logP 0.37 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 11.37 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 m3·mol-1 Chemaxon Polarizability 38.16 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