Metabolite Bortezomib metabolite M8

Name

Bortezomib metabolite M8

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

G5ZAR2RJ96

CAS number

Not Available

Weight

Average: 372.4183
Monoisotopic: 372.179755276

Chemical Formula

C₁₉H₂₄N₄O₄

InChI Key

BLVVPFHWFHYTBM-PYNWJHIZSA-N

InChI

InChI=1S/C19H24N4O4/c1-12(2)10-15(24)22-19(27)16(17(25)13-6-4-3-5-7-13)23-18(26)14-11-20-8-9-21-14/h3-9,11-12,15-17,24-25H,10H2,1-2H3,(H,22,27)(H,23,26)/t15-,16-,17?/m0/s1

IUPAC Name

(2S)-3-hydroxy-N-[(1S)-1-hydroxy-3-methylbutyl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide

SMILES

CC(C)C[C@H](O)NC(=O)[C@@H](NC(=O)C1=CN=CC=N1)C(O)C1=CC=CC=C1

Reactions

Bortezomib

Bortezomib metabolite M2

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-3911000000-aa578b93b67ac93a5eb9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fki-7498000000-9f853f08bc25693199ac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0hfx-1952000000-24be152c9a1ce51afc30
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-9141000000-dc453ad7b676fe5a58fb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06r6-3930000000-ee12c91851b5ce7abded
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-4591000000-f9972af178c24c19feb1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-6911000000-c813a85e9666c88176af

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.5937	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.98927	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.09578	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.439 mg/mL	ALOGPS
logP	0.08	ALOGPS
logP	0.22	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.53	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	98.03 m³·mol^-1	Chemaxon
Polarizability	38.62 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

Metabolite Bortezomib metabolite M8

Structure for Bortezomib metabolite M8

Collision Cross Sections (CCS)