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Bortezomib
CAS: 179324-69-7 | C19H25BN4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
179324-69-7
Molecular Formula:
C19H25BN4O4
Molecular Mass:
384.25 g/mol
Names and Synonyms:
Bortezomib
Boronic acid, B-[(1R)-3-methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propyl]amino]butyl]-
Boronic acid, [3-methyl-1-[[1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]-, [S-(R*,S*)]-
Boronic acid, [(1R)-3-methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]-
B-[(1R)-3-Methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propyl]amino]butyl]boronic acid
PS 341
PS 341 (pharmaceutical)
MG 341
LDP 341
Bortezomib
MLN 341
Velcade
NSC 681239
DPBA
Radiciol
PS 314
Brotezamide
Identifiers:
SMILES:
CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)c1cnccn1)B(O)O
InChI:
InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.25 g/mol | CAS Common Chemistry |
| 384.24500000000006 g/mol | RDKit | |
| 384.19688568000004 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)NC(B(O)O)CC(C)C)CC=1C=CC=CC1)C2=NC=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GXJABQQUPOEUTA-RDJZCZTQSA-N | CAS Common Chemistry |
| Name | Bortezomib | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 131.42000000000002 Ų | RDKit |
| LogP | 1.7757000000000005 | RDKit |
| Molar Refractivity | 108.63020000000006 | RDKit |
