Products for Research Use Only
RegisterLogin

Saquinavir

CAT: 0926-FS61498-02Size: 2 gDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0926-FS61498-02Size:2 g
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
127779-20-8
Synonyms
Saquinavir
MDL Number
MFCD00866925
Smiles
CC (C) (C) NC (=O) [C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H] ([C@H] (CC3=CC=CC=C3) NC (=O) [C@H] (CC (=O) N) NC (=O) C4=NC5=CC=CC=C5C=C4) O
Molecular Formula
C38H50N6O5
Molecular Weight
670.84 g/mol
Controlled
No

Chemical Information

Saquinavir

Saquinavir is an aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N2(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. It has a role as a HIV protease inhibitor and an antiviral drug. It is a member of quinolines and a L-asparagine derivative.

CAS Number127779-20-8
PubChem CID441243
IUPAC Name(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Molecular FormulaC38H50N6O5
Molecular Weight670.8
XLogP4.2
Topological Polar Surface Area167
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count49
Formal Charge0
Complexity1140
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
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
InChIKey
QWAXKHKRTORLEM-UGJKXSETSA-N
Chemical Structure
2D Structure
2D structure of Saquinavir
CAS: 127779-20-8
CID: 441243
Formula: C38H50N6O5
MW: 670.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight670.8
XLogP34.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass670.38426872
Monoisotopic Mass670.38426872
Topological Polar Surface Area167 Ų
Heavy Atom Count49
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A3790-50Saquinavir
A3791-25Saquinavir mesylate
CS-O-06952Saquinavir-d6
S0097-32Saquinavir, Mesylate
A11378-200Saquinavir 200mg
A11378-100Saquinavir 100mg
bs-75608C-01Saquinavir . mesylate

Popular Products