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Details

Stereochemistry ABSOLUTE
Molecular Formula C38H50N6O5.CH4O3S
Molecular Weight 766.946
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SAQUINAVIR MESYLATE

SMILES

CS(O)(=O)=O.[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(N)=O)NC(=O)C4=CC=C5C=CC=CC5=N4)[C@@H](C2)C(=O)NC(C)(C)C

InChI

InChIKey=IRHXGOXEBNJUSN-YOXDLBRISA-N
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

HIDE SMILES / InChI
Molecular Formula CH4O3S
Molecular Weight 96.106
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE
Molecular Formula C38H50N6O5
Molecular Weight 670.8408
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:41:37 UTC 2023
Edited
by admin
on Fri Dec 15 15:41:37 UTC 2023
Record UNII
UHB9Z3841A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SAQUINAVIR MESYLATE
ORANGE BOOK   USAN   USP   USP-RS   VANDF  
USAN  
Official Name English
SAQUINAVIR MESILATE [EP MONOGRAPH]
Common Name English
SAQUINAVIR MESYLATE [USP MONOGRAPH]
Common Name English
(S)-N-((.ALPHA.S)-.ALPHA.-((1R)-2-((3S,4AS,8AS)-3-(TERT-BUTYLCARBAMOYL)OCTAHYDRO-2(1H)-ISOQUINOLYL)-1-HYDROXYETHYL)PHENETHYL)-2-QUINALDAMIDOSUCCINAMIDE MONOMETHANESULFONATE
Common Name English
RO 31-8959/003
Code English
SAQUINAVIR METHANESULFONATE SALT [MI]
Common Name English
SAQUINAVIR MESYLATE [USP-RS]
Common Name English
SAQUINAVIR MESILATE [JAN]
Common Name English
Saquinavir mesilate [WHO-DD]
Common Name English
SAQUINAVIR MESYLATE [USP IMPURITY]
Common Name English
SAQUINAVIR MESILATE [MART.]
Common Name English
SAQUINAVIR MESYLATE [VANDF]
Common Name English
SAQUINAVIR MESILATE
EP   JAN   MART.   WHO-DD   WHO-IP  
Common Name English
RO-318959003
Code English
RO-31-8959/003
Code English
SAQUINAVIR MESYLATE [USAN]
Common Name English
BUTANEDIAMIDE, N(SUP 1)-(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*),3.ALPHA.,4A.BETA.,8A.BETA.))-, MONOMETHANESULPHONATE
Common Name English
BUTANEDIAMIDE, N(SUP 1)-(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*),3.ALPHA.,4A.BETA.,8A.BETA.))-, MONOMETHANESULFONATE
Common Name English
(S)-N-((.ALPHA.S)-.ALPHA.-((1R)-2-((3S,4AS,8AS)-3-(TERT-BUTYLCARBAMOYL)OCTAHYDRO-2(1H)-ISOQUINOLYL)-1-HYDROXYETHYL)PHENETHYL)-2-QUINALDAMIDOSUCCINAMIDE MONOMETHANESULPHONATE
Common Name English
SAQUINAVIR MESILATE [WHO-IP]
Common Name English
SAQUINAVIR MESYLATE [ORANGE BOOK]
Common Name English
SAQUINAVIR METHANESULFONATE SALT
MI  
Common Name English
INVIRASE
Brand Name English
Classification Tree Code System Code
EMA ASSESSMENT REPORTS INVIRASE (AUTHORIZED: HIV INFECTIONS)
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
NCI_THESAURUS C97366
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
Code System Code Type Description
WHO INTERNATIONAL PHARMACOPEIA
SAQUINAVIR MESYLATE
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY Description: A white or almost white powder. Solubility: Very slightly soluble in water and sparingly soluble in methanol R. Category: Antiretroviral (Protease Inhibitor). Storage: Saquinavir mesilate should be kept in a tightly-closed container, protected from light. Additional information: Saquinavir mesilate is slightly hygroscopic. Definition: Saquinavir mesilate contains not less than 98.5 % and not more than 101.0 % of C38H50N6O5.CH4O3S calculated with reference to the dried substance. Manufacture: The production method must be evaluated to determine the potential for formation of alkyl mesilates, which is particularly likely to occur if the reaction medium contains lower alcohols. Where necessary, the production method is validated to demonstrate that alkyl mesilates are not detectable in the final product.
RXCUI
859857
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY RxNorm
DAILYMED
UHB9Z3841A
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
RS_ITEM_NUM
1609829
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
SMS_ID
100000091808
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
CAS
149845-06-7
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
NCI_THESAURUS
C1602
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
USAN
GG-17
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
FDA UNII
UHB9Z3841A
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
PUBCHEM
60934
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
EVMPD
SUB12572MIG
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
EPA CompTox
DTXSID9023835
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
MERCK INDEX
m9776
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY Merck Index
DRUG BANK
DBSALT002836
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
ChEMBL
CHEMBL114
Created by admin on Fri Dec 15 15:41:37 UTC 2023 , Edited by admin on Fri Dec 15 15:41:37 UTC 2023
PRIMARY
Related Record Type Details
Structure of SAQUINAVIR
PARENT -> SALT/SOLVATE
Related Record Type Details
Structure of METHYL (3S)-4-(((1S,2R)-1-BENZYL-3-((3S,4AS,8AS)-3-((1,1-DIMETHYLETHYL)CARBAMOYL)OCTAHYDROISOQUINOLIN-2(1H)-YL)-2-HYDROXYPROPYL)AMINO)-4-OXO-3-((QUINOLIN-2-YLCARBONYL)AMINO)BUTANOATE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of (2R)-N1-((1S,2R)-1-BENZYL-3-((3S,4AS,8AS)-3-((1,1-DIMETHYLETHYL)CARBAMOYL)OCTAHYDROISOQUINOLIN-2(1H)-YL)-2-HYDROXYPROPYL)-2-((QUINOLIN-2-YLCARBONYL)AMINO)BUTANEDIAMIDE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of (S)-4-AMINO-4-OXO-2-(((QUINOLIN-2-YL)CARBONYL)AMINO)BUTANOIC ACID
IMPURITY -> PARENT
correction factors: for the calculation of content, multiply the peak areas of the following impurity by the corresponding correction factor: impurity A = 0.5
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of N-((1S)-2-(((1S,2R)-1-BENZYL-3-((3S,4AS,8AS)-3-((1,1-DIMETHYLETHYL)CARBAMOYL)OCTAHYDROISOQUINOLIN-2(1H)-YL)-2-HYDROXYPROPYL)AMINO)-1-(CYANOMETHYL)-2-OXOETHYL)QUINOLINE-2-CARBOXAMIDE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of (3S)-4-(((1S,2R)-1-BENZYL-3-((3S,4AS,8AS)-3-((1,1-DIMETHYLETHYL)CARBAMOYL)OCTAHYDROISOQUINOLIN-2(1H)-YL)-2-HYDROXYPROPYL)AMINO)-4-OXO-3-((QUINOLIN-2-YLCARBONYL)AMINO)BUTANOIC ACID
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of WATER
IMPURITY -> PARENT
Water: maximum 1.0 per cent, determined on 0.250 g.
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of ETHYL (2S)-4-AMINO-4-OXO-2-((QUINOLIN-2-YLCARBONYL)AMINO)BUTANOATE
IMPURITY -> PARENT
correction factors: for the calculation of content, multiply the peak areas of the following impurity by the corresponding correction factor: impurity B = 0.5
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of N-((3S)-1-((1S,2R)-1-BENZYL-3-((3S,4AS,8AS)-3-((1,1-DIMETHYLETHYL)CARBAMOYL)OCTAHYDROISOQUINOLIN-2(1H)-YL)-2-HYDROXYPROPYL)-2,5-DIOXOPYRROLIDIN-3-YL)QUINOLINE-2-CARBOXAMIDE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Related Record Type Details
Structure of SAQUINAVIR
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