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Molecule
Saquinavir Mesylate
CAS: 149845-06-7 · C39H54N6O8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149845-06-7
- Molecular Formula
- C39H54N6O8S
- Molecular Mass
- 766.96 g/mol
Identifiers
CAS Registry Number
149845-06-7
SMILES
CC(C)(C)N=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(=N)O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChI Key
IRHXGOXEBNJUSN-YOXDLBRISA-N
InChI
InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1
Names and Synonyms
- Saquinavir Mesylate Common Name
- Butanediamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2S)-, methanesulfonate (1:1) Synonym
- Butanediamide, N1-[3-[3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, [3S-[2[1R*(R*),2S*],3α,4aβ,8aβ]]-, monomethanesulfonate (salt) Synonym
- Butanediamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2S)-, monomethanesulfonate (salt) Synonym
- Ro 31-8959/003 Synonym
- Saquinavir mesylate Synonym
- Invirase Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 766.96 g/mol | CAS Common Chemistry |
| 766.9620000000001 g/mol | RDKit | |
| 766.962 g/mol | RDKit | |
| 766.955 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)CC(NC(=O)C=1N=C2C=CC=CC2=CC1)C(=O)NC(CC=3C=CC=CC3)C(O)CN4CC5CCCCC5CC4C(=O)NC(C)(C)C.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IRHXGOXEBNJUSN-YOXDLBRISA-N | CAS Common Chemistry |
| Melting Point | 241 °C (decomp) | CAS Common Chemistry |
| Name | Saquinavir mesylate | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 229.08999999999995 Ų | RDKit |
| 229.09 Ų | RDKit | |
| 248.48 Ų | chempirical lib | |
| LogP | 5.326970000000004 | RDKit |
| 5.327 | RDKit | |
| Molar Refractivity | 210.6896999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5128 | RDKit |
| 0.51 | chempirical lib | |
| Exact Mass | 766.3723836880001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 766.96 g/mol. Edit any field — others recompute live.
