U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C36H47N5O5
Molecular Weight 629.7889
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2,3,5-TRIDEOXY-N-((1S,2S,3S)-2,3-DIHYDRO-2,3-DIHYDROXY-1H-INDEN-1-YL)-5-((2S)-2-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-4-(3-PYRIDINYLMETHYL)-1-PIPERAZINYL)-2-(PHENYLMETHYL)-D-ERYTHRO-PENTONAMIDE

SMILES

CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@H](O)[C@@H](O)C5=CC=CC=C45

InChI

InChIKey=QXNGFJFTQLQPEM-HJNXRVKDSA-N
InChI=1S/C36H47N5O5/c1-36(2,3)39-35(46)30-23-40(21-25-12-9-15-37-20-25)16-17-41(30)22-27(42)19-26(18-24-10-5-4-6-11-24)34(45)38-31-28-13-7-8-14-29(28)32(43)33(31)44/h4-15,20,26-27,30-33,42-44H,16-19,21-23H2,1-3H3,(H,38,45)(H,39,46)/t26-,27+,30+,31+,32+,33+/m1/s1

HIDE SMILES / InChI

Molecular Formula C36H48N5O5
Molecular Weight 630.7968
Charge 1
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 Wed Apr 02 08:18:36 GMT 2025
Edited
by admin
on Wed Apr 02 08:18:36 GMT 2025
Record UNII
9LH7LD8DBC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
INDINAVIR METABOLITE M3
Preferred Name English
2,3,5-TRIDEOXY-N-((1S,2S,3S)-2,3-DIHYDRO-2,3-DIHYDROXY-1H-INDEN-1-YL)-5-((2S)-2-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-4-(3-PYRIDINYLMETHYL)-1-PIPERAZINYL)-2-(PHENYLMETHYL)-D-ERYTHRO-PENTONAMIDE
Systematic Name English
D-ERYTHRO-PENTONAMIDE, 2,3,5-TRIDEOXY-N-((1S,2S,3S)-2,3-DIHYDRO-2,3-DIHYDROXY-1H-INDEN-1-YL)-5-((2S)-2-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-4-(3-PYRIDINYLMETHYL)-1-PIPERAZINYL)-2-(PHENYLMETHYL)-
Systematic Name English
Code System Code Type Description
FDA UNII
9LH7LD8DBC
Created by admin on Wed Apr 02 08:18:36 GMT 2025 , Edited by admin on Wed Apr 02 08:18:36 GMT 2025
PRIMARY
PUBCHEM
10394233
Created by admin on Wed Apr 02 08:18:36 GMT 2025 , Edited by admin on Wed Apr 02 08:18:36 GMT 2025
PRIMARY
CAS
162518-56-1
Created by admin on Wed Apr 02 08:18:36 GMT 2025 , Edited by admin on Wed Apr 02 08:18:36 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE