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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=C4C=CC=C5

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 Thu Jul 06 22:10:37 UTC 2023
Edited
by admin
on Thu Jul 06 22:10:37 UTC 2023
Record UNII
9LH7LD8DBC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
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
INDINAVIR METABOLITE M3
Common 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 Thu Jul 06 22:10:37 UTC 2023 , Edited by admin on Thu Jul 06 22:10:37 UTC 2023
PRIMARY
PUBCHEM
10394233
Created by admin on Thu Jul 06 22:10:37 UTC 2023 , Edited by admin on Thu Jul 06 22:10:37 UTC 2023
PRIMARY
CAS
162518-56-1
Created by admin on Thu Jul 06 22:10:37 UTC 2023 , Edited by admin on Thu Jul 06 22:10:37 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE