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Cobicistat
CAS: 1004316-88-4 | C40H53N7O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1004316-88-4
Molecular Formula:
C40H53N7O5S2
Molecular Mass:
776.04 g/mol
Names and Synonyms:
Cobicistat
2,7,10,12-Tetraazatridecanoic acid, 12-methyl-13-[2-(1-methylethyl)-4-thiazolyl]-9-[2-(4-morpholinyl)ethyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3R,6R,9S)-
Cobicistat
GS 9350
Tybost
Identifiers:
SMILES:
CC(C)c1nc(CN(C)C(O)=N[C@@H](CCN2CCOCC2)C(O)=N[C@H](CC[C@H](Cc2ccccc2)N=C(O)OCc2cncs2)Cc2ccccc2)cs1
InChI:
InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/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 | 776.04 g/mol | CAS Common Chemistry |
| 776.0420000000001 g/mol | RDKit | |
| 775.354959796 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1SC=NC1)NC(CC=2C=CC=CC2)CCC(NC(=O)C(NC(=O)N(C)CC=3N=C(SC3)C(C)C)CCN4CCOCC4)CC=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCIGNRJZKPOIKD-CQXVEOKZSA-N | CAS Common Chemistry |
| Name | Cobicistat | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 148.49 Ų | RDKit |
| LogP | 7.249800000000009 | RDKit |
| Molar Refractivity | 217.53039999999933 | RDKit |
