Back to Search
Amprenavir
CAS: 161814-49-9 | C25H35N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
161814-49-9
Molecular Formula:
C25H35N3O6S
Molecular Mass:
505.64 g/mol
Names and Synonyms:
Amprenavir
Carbamic acid, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester
Carbamic acid, [3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, tetrahydro-3-furanyl ester, [3S-[3R*(1R*,2S*)]]-
Carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester
VX 478
141W94
KVX 478
Amprenavir
Angenerase
Prozei
Agenerase
Samprenavir
APV
VX-478
Identifiers:
SMILES:
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChI:
InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/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 | 505.64 g/mol | CAS Common Chemistry |
| 505.6370000000003 g/mol | RDKit | |
| 505.22465683999997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1COCC1)NC(CC=2C=CC=CC2)C(O)CN(CC(C)C)S(=O)(=O)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YMARZQAQMVYCKC-OEMFJLHTSA-N | CAS Common Chemistry |
| Name | Amprenavir | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 134.68 Ų | RDKit |
| LogP | 2.6072000000000006 | RDKit |
| Molar Refractivity | 134.7648 | RDKit |
