Molecular Identity
Saquinavir Mesylate
(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;methanesulfonic acid
PubChem CID: 60934
Saquinavir mesylate is an organic molecular entity.
2D Structure
Properties
C39H54N6O8S
Molecular Formula
766.90
Molecular Weight
g/mol
766.3724
Exact Mass
Da
230
TPSA
May have limited oral absorption
6
H-Bond Donors
10
H-Bond Acceptors
1230
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O.CS(=O)(=O)OIsomeric SMILES
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.CS(=O)(=O)OSynonyms(20)
Saquinavir mesylate149845-06-7Ro 31-8959/003DTXSID9023835Saquinavir monomethanesulfonate saltUNII-UHB9Z3841ASaquinavir methanesulfonate saltUHB9Z3841ARo-31-8959/003Ro-318959003DTXCID803835Saquinavir mesylate [USAN:USP]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)Saquinavir mesylate (USAN:USP)SAQUINAVIR MESILATE (MART.)
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Saquinavir Mesylate
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