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Molecule
Oprozomib
CAS: 935888-69-0 · C25H32N4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 935888-69-0
- Molecular Formula
- C25H32N4O7S
- Molecular Mass
- 532.62 g/mol
Identifiers
CAS Registry Number
935888-69-0
SMILES
COC[C@H](N=C(O)c1cnc(C)s1)C(O)=N[C@@H](COC)C(O)=N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChI Key
SWZXEVABPLUDIO-WSZYKNRRSA-N
InChI
InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1
Names and Synonyms
- Oprozomib Synonym
- L-Serinamide, O-methyl-N-[(2-methyl-5-thiazolyl)carbonyl]-L-seryl-O-methyl-N-[(1S)-2-[(2R)-2-methyl-2-oxiranyl]-2-oxo-1-(phenylmethyl)ethyl]- Synonym
- O-Methyl-N-[(2-methyl-5-thiazolyl)carbonyl]-L-seryl-O-methyl-N-[(1S)-2-[(2R)-2-methyl-2-oxiranyl]-2-oxo-1-(phenylmethyl)ethyl]-L-serinamide Synonym
- ONX 0912 Synonym
- PR 047 Synonym
- Oprozomib Synonym
- ONX-912 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.62 g/mol | CAS Common Chemistry |
| 532.6190000000003 g/mol | RDKit | |
| 532.619 g/mol | RDKit | |
| 532.612 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C(=O)NC(C(=O)NC(C(=O)C1(OC1)C)CC=2C=CC=CC2)COC)COC)C=3SC(=NC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SWZXEVABPLUDIO-WSZYKNRRSA-N | CAS Common Chemistry |
| Name | Oprozomib | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.72 Ų | RDKit |
| LogP | 2.6684200000000002 | RDKit |
| 2.6684 | RDKit | |
| Molar Refractivity | 140.77039999999985 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 532.199170364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 532.62 g/mol. Edit any field — others recompute live.
