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Oprozomib
CAS: 935888-69-0 | C25H32N4O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
935888-69-0
Molecular Formula:
C25H32N4O7S
Molecular Mass:
532.62 g/mol
Names and Synonyms:
Oprozomib
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]-
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
ONX 0912
PR 047
Oprozomib
ONX-912
Identifiers:
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:
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
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 | 532.62 g/mol | CAS Common Chemistry |
| 532.6190000000003 g/mol | RDKit | |
| 532.199170364 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 140.77039999999985 | RDKit |
