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Details

Stereochemistry ABSOLUTE
Molecular Formula C19H33N3O4
Molecular Weight 367.483
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (1R,2S,5S)-3-((2S)-2-((((1,1-DIMETHYLETHYL)AMINO)CARBONYL)AMINO)-3,3-DIMETHYL-1-OXOBUTYL)-6,6-DIMETHYL-3-AZABICYCLO(3.1.0)HEXANE-2-CARBOXYLIC ACID

SMILES

CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)=O)C2(C)C)C(C)(C)C

InChI

InChIKey=ODCGBMOBUUHGRG-ZDEQEGDKSA-N
InChI=1S/C19H33N3O4/c1-17(2,3)13(20-16(26)21-18(4,5)6)14(23)22-9-10-11(19(10,7)8)12(22)15(24)25/h10-13H,9H2,1-8H3,(H,24,25)(H2,20,21,26)/t10-,11-,12-,13+/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H33N3O4
Molecular Weight 367.483
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:39:31 GMT 2023
Edited
by admin
on Sat Dec 16 14:39:31 GMT 2023
Record UNII
QX2Y9CCT6J
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(1R,2S,5S)-3-((2S)-2-((((1,1-DIMETHYLETHYL)AMINO)CARBONYL)AMINO)-3,3-DIMETHYL-1-OXOBUTYL)-6,6-DIMETHYL-3-AZABICYCLO(3.1.0)HEXANE-2-CARBOXYLIC ACID
Systematic Name English
3-AZABICYCLO(3.1.0)HEXANE-2-CARBOXYLIC ACID, 3-((2S)-2-((((1,1-DIMETHYLETHYL)AMINO)CARBONYL)AMINO)-3,3-DIMETHYL-1-OXOBUTYL)-6,6-DIMETHYL-, (1R,2S,5S)-
Systematic Name English
BOCEPREVIR METABOLITEN M4
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID10468137
Created by admin on Sat Dec 16 14:39:31 GMT 2023 , Edited by admin on Sat Dec 16 14:39:31 GMT 2023
PRIMARY
CAS
816444-90-3
Created by admin on Sat Dec 16 14:39:31 GMT 2023 , Edited by admin on Sat Dec 16 14:39:31 GMT 2023
PRIMARY
FDA UNII
QX2Y9CCT6J
Created by admin on Sat Dec 16 14:39:31 GMT 2023 , Edited by admin on Sat Dec 16 14:39:31 GMT 2023
PRIMARY
PUBCHEM
11530743
Created by admin on Sat Dec 16 14:39:31 GMT 2023 , Edited by admin on Sat Dec 16 14:39:31 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE