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

Details

Stereochemistry ABSOLUTE
Molecular Formula C19H34N4O3
Molecular Weight 366.4983
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (1S,4S,5R)-3-((2S)-2-(TERT-BUTYLCARBAMOYLAMINO)-3,3-DIMETHYL-BUTANOYL)-6,6-DIMETHYL-3-AZABICYCLO(3.1.0)HEXANE-4-CARBOXAMIDE

SMILES

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

InChI

InChIKey=MUNKKBLZOYMWMX-ZDEQEGDKSA-N
InChI=1S/C19H34N4O3/c1-17(2,3)13(21-16(26)22-18(4,5)6)15(25)23-9-10-11(19(10,7)8)12(23)14(20)24/h10-13H,9H2,1-8H3,(H2,20,24)(H2,21,22,26)/t10-,11-,12-,13+/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H34N4O3
Molecular Weight 366.4983
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 15:11:42 UTC 2023
Edited
by admin
on Sat Dec 16 15:11:42 UTC 2023
Record UNII
VDR39B9LAQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(1S,4S,5R)-3-((2S)-2-(TERT-BUTYLCARBAMOYLAMINO)-3,3-DIMETHYL-BUTANOYL)-6,6-DIMETHYL-3-AZABICYCLO(3.1.0)HEXANE-4-CARBOXAMIDE
Systematic Name English
3-AZABICYCLO(3.1.0)HEXANE-2-CARBOXAMIDE, 3-((2S)-2-((((1,1-DIMETHYLETHYL)AMINO)CARBONYL)AMINO)-3,3-DIMETHYL-1-OXOBUTYL)-6,6-DIMETHYL-, (1R,2S,5S)-
Systematic Name English
BOCEPREVIR METABOLITE M15
Common Name English
Code System Code Type Description
PUBCHEM
71314177
Created by admin on Sat Dec 16 15:11:42 UTC 2023 , Edited by admin on Sat Dec 16 15:11:42 UTC 2023
PRIMARY
FDA UNII
VDR39B9LAQ
Created by admin on Sat Dec 16 15:11:42 UTC 2023 , Edited by admin on Sat Dec 16 15:11:42 UTC 2023
PRIMARY
CAS
1351791-45-1
Created by admin on Sat Dec 16 15:11:42 UTC 2023 , Edited by admin on Sat Dec 16 15:11:42 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE