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Details

Stereochemistry ABSOLUTE
Molecular Formula C38H49N5O6
Molecular Weight 671.8256
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
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

SMILES

[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(O)=O)NC(=O)C4=NC5=CC=CC=C5C=C4)[C@@H](C2)C(=O)NC(C)(C)C

InChI

InChIKey=ROBIWNSFIUPVJO-UGJKXSETSA-N
InChI=1S/C38H49N5O6/c1-38(2,3)42-37(49)32-20-26-14-7-8-15-27(26)22-43(32)23-33(44)30(19-24-11-5-4-6-12-24)40-36(48)31(21-34(45)46)41-35(47)29-18-17-25-13-9-10-16-28(25)39-29/h4-6,9-13,16-18,26-27,30-33,44H,7-8,14-15,19-23H2,1-3H3,(H,40,48)(H,41,47)(H,42,49)(H,45,46)/t26-,27+,30-,31-,32-,33+/m0/s1

HIDE SMILES / InChI

Molecular Formula C38H49N5O6
Molecular Weight 671.8256
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 11:28:13 GMT 2023
Edited
by admin
on Sat Dec 16 11:28:13 GMT 2023
Record UNII
L3T3JW6MD4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(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
Systematic Name English
SAQUINAVIR MESILATE IMPURITY E [EP IMPURITY]
Common Name English
Code System Code Type Description
PUBCHEM
122197280
Created by admin on Sat Dec 16 11:28:13 GMT 2023 , Edited by admin on Sat Dec 16 11:28:13 GMT 2023
PRIMARY
FDA UNII
L3T3JW6MD4
Created by admin on Sat Dec 16 11:28:13 GMT 2023 , Edited by admin on Sat Dec 16 11:28:13 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP