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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H45N3O5S
Molecular Weight 583.782
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (3S,4AS,8AS)-2-((2R,3R)-3-((3,4-DIHYDROXY-2-METHYLBENZOYL)AMINO)-2-HYDROXY-4-(PHENYLTHIO)BUTYL)-N-(1,1-DIMETHYLETHYL)DECAHYDRO-3-ISOQUINOLINECARBOXAMIDE

SMILES

[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC3=CC=CC=C3)NC(=O)C4=C(C)C(O)=C(O)C=C4)[C@@H](C2)C(=O)NC(C)(C)C

InChI

InChIKey=QTSSATVFYFFGRH-HPHCTBIGSA-N
InChI=1S/C32H45N3O5S/c1-20-24(14-15-27(36)29(20)38)30(39)33-25(19-41-23-12-6-5-7-13-23)28(37)18-35-17-22-11-9-8-10-21(22)16-26(35)31(40)34-32(2,3)4/h5-7,12-15,21-22,25-26,28,36-38H,8-11,16-19H2,1-4H3,(H,33,39)(H,34,40)/t21-,22+,25-,26-,28+/m0/s1

HIDE SMILES / InChI

Molecular Formula C32H45N3O5S
Molecular Weight 583.782
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 22:10:36 UTC 2023
Edited
by admin
on Thu Jul 06 22:10:36 UTC 2023
Record UNII
528Q9F8J5P
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(3S,4AS,8AS)-2-((2R,3R)-3-((3,4-DIHYDROXY-2-METHYLBENZOYL)AMINO)-2-HYDROXY-4-(PHENYLTHIO)BUTYL)-N-(1,1-DIMETHYLETHYL)DECAHYDRO-3-ISOQUINOLINECARBOXAMIDE
Systematic Name English
NELFINAVIR METABOLITE M3
Common Name English
3-ISOQUINOLINECARBOXAMIDE, 2-((2R,3R)-3-((3,4-DIHYDROXY-2-METHYLBENZOYL)AMINO)-2-HYDROXY-4-(PHENYLTHIO)BUTYL)-N-(1,1-DIMETHYLETHYL)DECAHYDRO-, (3S,4AS,8AS)-
Systematic Name English
Code System Code Type Description
FDA UNII
528Q9F8J5P
Created by admin on Thu Jul 06 22:10:36 UTC 2023 , Edited by admin on Thu Jul 06 22:10:36 UTC 2023
PRIMARY
PUBCHEM
154699909
Created by admin on Thu Jul 06 22:10:36 UTC 2023 , Edited by admin on Thu Jul 06 22:10:36 UTC 2023
PRIMARY
CAS
849363-98-0
Created by admin on Thu Jul 06 22:10:36 UTC 2023 , Edited by admin on Thu Jul 06 22:10:36 UTC 2023
PRIMARY
Related Record Type Details
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