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Molecule
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
Identifiers
CAS Registry Number
179324-69-7
SMILES
CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)c1cnccn1)B(O)O
InChI Key
GXJABQQUPOEUTA-RDJZCZTQSA-N
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
Names and Synonyms
- Bortezomib Synonym
- Boronic acid, B-[(1R)-3-methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propyl]amino]butyl]- Synonym
- Boronic acid, [3-methyl-1-[[1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]-, [S-(R*,S*)]- Synonym
- Boronic acid, [(1R)-3-methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]- Synonym
- B-[(1R)-3-Methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propyl]amino]butyl]boronic acid Synonym
- PS 341 Synonym
- PS 341 (pharmaceutical) Synonym
- MG 341 Synonym
- LDP 341 Synonym
- Bortezomib Synonym
- MLN 341 Synonym
- Velcade Synonym
- NSC 681239 Synonym
- DPBA Synonym
- Radiciol Synonym
- PS 314 Synonym
- Brotezamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.25 g/mol | CAS Common Chemistry |
| 384.24500000000006 g/mol | RDKit | |
| 384.245 g/mol | RDKit | |
| 384.243 g/mol | chempirical lib | |
| 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 |
| 131.42 Ų | RDKit | |
| 130.36 Ų | chempirical lib | |
| LogP | 1.7757000000000005 | RDKit |
| 1.7757 | RDKit | |
| Molar Refractivity | 108.63020000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 384.19688568000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 384.25 g/mol. Edit any field — others recompute live.
