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Telaprevir
CAS: 402957-28-2 | C36H53N7O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
402957-28-2
Molecular Formula:
C36H53N7O6
Molecular Mass:
679.86 g/mol
Names and Synonyms:
Telaprevir
Cyclopenta[c]pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]octahydro-, (1S,3aR,6aS)-
Cyclopenta[c]pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[(cyclopropylamino)oxoacetyl]butyl]octahydro-, (1S,3aR,6aS)-
(1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide
VX 950
LY 570310
Telaprevir
MP 424
VRT 111950
Incivek
Telavic
S-Telaprevir
Incivo
Identifiers:
SMILES:
CCC[C@H](N=C(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N=C(O)[C@@H](N=C(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChI:
InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/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 | 679.86 g/mol | CAS Common Chemistry |
| 679.8629999999999 g/mol | RDKit | |
| 679.4057324160001 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CC1)C(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C3=NC=CN=C3)C4CCCCC4)C(C)(C)C)CC5CCCC25)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BBAWEDCPNXPBQM-GDEBMMAJSA-N | CAS Common Chemistry |
| Name | Telaprevir | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 190.03 Ų | RDKit |
| LogP | 4.701300000000003 | RDKit |
| Molar Refractivity | 186.13109999999944 | RDKit |
