Saquinavir Mesylate

HCID 60934
NotesReactions

Completing data — usually done within a minute

Substructure searchFind similar structures

Basic information

CAS
149845-06-7
Standard SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey
IRHXGOXEBNJUSN-YOXDLBRISA-N
Molecular formula
C39H54N6O8S
Average molar mass
766.9 g/mol
Monoisotopic mass
766.37238369

Overview

Saquinavir mesylate is an organic molecular entity.

Names & identifiers

Preferred name
Saquinavir Mesylate
IUPAC
(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

Names & synonyms

Saquinavir mesylate149845-06-7Ro 31-8959/003DTXSID9023835Saquinavir monomethanesulfonate saltUNII-UHB9Z3841ASaquinavir methanesulfonate saltUHB9Z3841ARo-31-8959/003Ro-318959003DTXCID803835Saquinavir mesylate [USAN:USP]
Show more names
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.)SAQUINAVIR MESILATE [MART.]SAQUINAVIR MESYLATE (USP-RS)SAQUINAVIR MESYLATE [USP-RS]SAQUINAVIR MESILATE (EP MONOGRAPH)SAQUINAVIR MESILATE [EP MONOGRAPH]

Database identifiers

CAS
149845-06-7
PubChem CID
60934
DTXSID
DTXSID9023835
ChEMBL
CHEMBL282042
ChEBI
CHEBI:32121
UNII
UHB9Z3841A

Properties

Computed structural propertiesFilling in

Topological polar surface area
230 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
10
Rotatable bonds
13
Heavy atoms
54

Experimental & physicochemical properties

Human Drugs · 2 items

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Safety & regulation

Toxicology

Drug Induced Liver Injury · 6 items

Drug Induced Liver Injury Rank (DILIrank 2.0)

Saquinavir mesylate

vLess-DILI-concern

3

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

Chemistry & industry

Suppliers84 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
深圳市健竹科技有限公司0755-89218110 13480856786

Related reactions

2 records
New reaction record

Compound notes

Loading…