U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C36H47N5O5
Molecular Weight 629.7889
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2,3,5-TRIDEOXY-N-((1S,2R)-2,3-DIHYDRO-2-HYDROXY-1H-INDEN-1-YL)-2-((4-HYDROXYPHENYL)METHYL)-5-((2S)-2-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-4-(3-PYRIDINYLMETHYL)-1-PIPERAZINYL)-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=C(O)C=C3)C(=O)N[C@@H]4[C@H](O)CC5=C4C=CC=C5

InChI

InChIKey=VSRLPVFLWVQTHB-QNRCCSGTSA-N
InChI=1S/C36H47N5O5/c1-36(2,3)39-35(46)31-23-40(21-25-7-6-14-37-20-25)15-16-41(31)22-29(43)18-27(17-24-10-12-28(42)13-11-24)34(45)38-33-30-9-5-4-8-26(30)19-32(33)44/h4-14,20,27,29,31-33,42-44H,15-19,21-23H2,1-3H3,(H,38,45)(H,39,46)/t27-,29+,31+,32-,33+/m1/s1

HIDE SMILES / InChI

Molecular Formula C36H47N5O5
Molecular Weight 629.7889
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 21:39:58 UTC 2023
Edited
by admin
on Thu Jul 06 21:39:58 UTC 2023
Record UNII
ZM60S42GJO
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2,3,5-TRIDEOXY-N-((1S,2R)-2,3-DIHYDRO-2-HYDROXY-1H-INDEN-1-YL)-2-((4-HYDROXYPHENYL)METHYL)-5-((2S)-2-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-4-(3-PYRIDINYLMETHYL)-1-PIPERAZINYL)-D-ERYTHRO-PENTONAMIDE
Systematic Name English
INDINAVIR METABOLITE M4B
Common Name English
D-ERYTHRO-PENTONAMIDE, 2,3,5-TRIDEOXY-N-((1S,2R)-2,3-DIHYDRO-2-HYDROXY-1H-INDEN-1-YL)-2-((4-HYDROXYPHENYL)METHYL)-5-((2S)-2-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-4-(3-PYRIDINYLMETHYL)-1-PIPERAZINYL)-
Systematic Name English
Code System Code Type Description
PUBCHEM
101918263
Created by admin on Thu Jul 06 21:39:58 UTC 2023 , Edited by admin on Thu Jul 06 21:39:58 UTC 2023
PRIMARY
FDA UNII
ZM60S42GJO
Created by admin on Thu Jul 06 21:39:58 UTC 2023 , Edited by admin on Thu Jul 06 21:39:58 UTC 2023
PRIMARY
CAS
162518-59-4
Created by admin on Thu Jul 06 21:39:58 UTC 2023 , Edited by admin on Thu Jul 06 21:39:58 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE