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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H45N3O4S
Molecular Weight 567.782
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

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

SMILES

CC1=C(O)C=CC=C1C(=O)N[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H](O)CSC4=CC=CC=C4

InChI

InChIKey=XPQQDGNKFCKUCW-HKWSIXNMSA-N
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(29(37)20-40-24-13-6-5-7-14-24)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

HIDE SMILES / InChI

Molecular Formula C32H45N3O4S
Molecular Weight 567.782
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 Wed Apr 02 10:49:51 GMT 2025
Edited
by admin
on Wed Apr 02 10:49:51 GMT 2025
Record UNII
XR9F9UWP44
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-TERT-BUTYL-2-((2S,3S)-3-HYDROXY-2-((3-HYDROXY-2-METHYLBENZOYL)AMINO)-4-PHENYLSULFANYLBUTYL)-3,4,4A,5,6,7,8,8A-OCTAHYDRO-1H-ISOQUINOLINE-3-CARBOXAMIDE, (3S,4AS,8AS)-
Systematic Name English
(3S,4AS,8AS)-N-TERT-BUTYL-2-((2S,3S)-3-HYDROXY-2-(3-HYDROXY-2-METHYLBENZOYLAMINO)-4-(PHENYLTHIO)BUTYL)-DECAHYDROISOQUINOLINE-3-CARBOXAMIDE
Preferred Name English
3-ISOQUINOLINECARBOXAMIDE, N-(1,1-DIMETHYLETHYL)DECAHYDRO-2-((2S,3S)-3-HYDROXY-2-((3-HYDROXY-2-METHYLBENZOYL)AMINO)-4-(PHENYLTHIO)BUTYL)-, (3S,4AS,8AS)-
Systematic Name English
NELFINAVIR REGEOISOMER (IMPURITY D)
Common Name English
Code System Code Type Description
CAS
1025935-06-1
Created by admin on Wed Apr 02 10:49:51 GMT 2025 , Edited by admin on Wed Apr 02 10:49:51 GMT 2025
PRIMARY
FDA UNII
XR9F9UWP44
Created by admin on Wed Apr 02 10:49:51 GMT 2025 , Edited by admin on Wed Apr 02 10:49:51 GMT 2025
PRIMARY
PUBCHEM
10531054
Created by admin on Wed Apr 02 10:49:51 GMT 2025 , Edited by admin on Wed Apr 02 10:49:51 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> IMPURITY