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Details

Stereochemistry ABSOLUTE
Molecular Formula C33H47N3O4S
Molecular Weight 581.809
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (3S,4AS,8AS)-N-TERT-BUTYL-2-((2R,3R)-2-HYDROXY-3-((4-HYDROXY-2,3-DIMETHYL-BENZOYL)AMINO)-4-PHENYLSULFANYL-BUTYL)-3,4,4A,5,6,7,8,8A-OCTAHYDRO-1H-ISOQUINOLINE-3-CARBOXAMIDE

SMILES

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

InChI

InChIKey=ARNXLXGEOAIMSQ-XJHWPUGTSA-N
InChI=1S/C33H47N3O4S/c1-21-22(2)29(37)16-15-26(21)31(39)34-27(20-41-25-13-7-6-8-14-25)30(38)19-36-18-24-12-10-9-11-23(24)17-28(36)32(40)35-33(3,4)5/h6-8,13-16,23-24,27-28,30,37-38H,9-12,17-20H2,1-5H3,(H,34,39)(H,35,40)/t23-,24+,27-,28-,30+/m0/s1

HIDE SMILES / InChI

Molecular Formula C33H47N3O4S
Molecular Weight 581.809
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 22:01:27 UTC 2023
Edited
by admin
on Thu Jul 06 22:01:27 UTC 2023
Record UNII
547JJ86QRD
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(3S,4AS,8AS)-N-TERT-BUTYL-2-((2R,3R)-2-HYDROXY-3-((4-HYDROXY-2,3-DIMETHYL-BENZOYL)AMINO)-4-PHENYLSULFANYL-BUTYL)-3,4,4A,5,6,7,8,8A-OCTAHYDRO-1H-ISOQUINOLINE-3-CARBOXAMIDE
Systematic Name English
NELFINAVIR METABOLITE M1
Common Name English
Code System Code Type Description
PUBCHEM
156613723
Created by admin on Thu Jul 06 22:01:27 UTC 2023 , Edited by admin on Thu Jul 06 22:01:27 UTC 2023
PRIMARY
FDA UNII
547JJ86QRD
Created by admin on Thu Jul 06 22:01:27 UTC 2023 , Edited by admin on Thu Jul 06 22:01:27 UTC 2023
PRIMARY
Related Record Type Details
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