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Saquinavir
CAS: 127779-20-8 | C38H50N6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127779-20-8
Molecular Formula:
C38H50N6O5
Molecular Mass:
670.86 g/mol
Names and Synonyms:
Saquinavir
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]]-
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)-
(2S)-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]butanediamide
Ro 31-8959
(S)-N-[(αS)-α-[(1R)-2-[(3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl]phenethyl]-2-quinaldamidosuccinamide
Saquinavir
Sch 52852
Ro 31-8959/000
Fortovase
Sequinavir
Identifiers:
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
InChI:
InChI=1S/C38H50N6O5/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/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)/t26-,27+,30-,31-,32-,33+/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 | 670.86 g/mol | CAS Common Chemistry |
| 670.855 g/mol | RDKit | |
| 670.3842687 g/mol | RDKit | |
| 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 | CAS Common Chemistry |
| InChI | InChI=1S/C38H50N6O5/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/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)/t26-,27+,30-,31-,32-,33+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QWAXKHKRTORLEM-UGJKXSETSA-N | CAS Common Chemistry |
| Name | Saquinavir | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 174.71999999999997 Ų | RDKit |
| LogP | 5.822970000000005 | RDKit |
| Molar Refractivity | 193.2170999999995 | RDKit |
