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Vx 765
CAS: 273404-37-8 | C24H33ClN4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
273404-37-8
Molecular Formula:
C24H33ClN4O6
Molecular Mass:
509.00 g/mol
Names and Synonyms:
Vx 765
L-Prolinamide, N-(4-amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl]-
N-(4-Amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl]-L-prolinamide
VX 765
Belnacasan
Identifiers:
SMILES:
CCO[C@@H]1OC(=O)C[C@@H]1N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N=C(O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChI:
InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/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 | 509.00 g/mol | CAS Common Chemistry |
| 509.00300000000027 g/mol | RDKit | |
| 508.208862456 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(OCC)C(NC(=O)C2N(C(=O)C(NC(=O)C3=CC=C(N)C(Cl)=C3)C(C)(C)C)CCC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJDDOCKBXFJEJB-MOKWFATOSA-N | CAS Common Chemistry |
| Name | VX 765 | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.04000000000002 Ų | RDKit |
| LogP | 3.267100000000002 | RDKit |
| Molar Refractivity | 132.983 | RDKit |
