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

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H45N5O5
Molecular Weight 519.6767
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of R-BOCEPREVIR

SMILES

CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C

InChI

InChIKey=LHHCSNFAOIFYRV-MUPNANLLSA-N
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16+,17-,18-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H45N5O5
Molecular Weight 519.6767
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 Sat Dec 16 18:56:33 GMT 2023
Edited
by admin
on Sat Dec 16 18:56:33 GMT 2023
Record UNII
D92PVZ9T6F
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
R-BOCEPREVIR
Common Name English
SCH534129
Common Name English
SCH 534129
Common Name English
BOCEPREVIR METABOLITE (SCH534129)
Common Name English
(1S,4S,5R)-N-((1R)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXO-PROPYL)-3-((2S)-2-(TERT-BUTYLCARBAMOYLAMINO)-3,3-DIMETHYL-BUTANOYL)-6,6-DIMETHYL-3-AZABICYCLO(3.1.0)HEXANE-4-CARBOXAMIDE
Systematic Name English
(1R,2S,5S)-N-((1R)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL)-3-((2S)-2-((((1,1-DIMETHYLETHYL)AMINO)CARBONYL)AMINO)-3,3-DIMETHYL-1-OXOBUTYL)-6,6-DIMETHYL-3-AZABICYCLO(3.1.0)HEXANE-2-CARBOXAMIDE
Systematic Name English
Code System Code Type Description
PUBCHEM
15604474
Created by admin on Sat Dec 16 18:56:33 GMT 2023 , Edited by admin on Sat Dec 16 18:56:33 GMT 2023
PRIMARY
FDA UNII
D92PVZ9T6F
Created by admin on Sat Dec 16 18:56:33 GMT 2023 , Edited by admin on Sat Dec 16 18:56:33 GMT 2023
PRIMARY
CAS
569677-41-4
Created by admin on Sat Dec 16 18:56:33 GMT 2023 , Edited by admin on Sat Dec 16 18:56:33 GMT 2023
PRIMARY
Related Record Type Details
MIXED->ENANTIOMER
MAJOR