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Amenamevir
CAS: 841301-32-4 | C24H26N4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
841301-32-4
Molecular Formula:
C24H26N4O5S
Molecular Mass:
482.56 g/mol
Names and Synonyms:
Amenamevir
2H-Thiopyran-4-carboxamide, N-(2,6-dimethylphenyl)tetrahydro-N-[2-[[4-(1,2,4-oxadiazol-3-yl)phenyl]amino]-2-oxoethyl]-, 1,1-dioxide
Amenamevir
ASP 2151
Identifiers:
SMILES:
Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1
InChI:
InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 482.56 g/mol | CAS Common Chemistry |
| 482.5620000000003 g/mol | RDKit | |
| 482.16239093199994 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC(=CC1)C2=NOC=N2)CN(C(=O)C3CCS(=O)(=O)CC3)C=4C(=CC=CC4C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29) | CAS Common Chemistry |
| InChI Key | InChIKey=MNHNIVNAFBSLLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amenamevir | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.47 Ų | RDKit |
| LogP | 3.1499400000000017 | RDKit |
| Molar Refractivity | 128.01050000000004 | RDKit |
