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Details

Stereochemistry EPIMERIC
Molecular Formula C27H45N5O6
Molecular Weight 535.6761
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (1S,4S,5R)-N-(3-AMINO-1-((1-HYDROXYCYCLOBUTYL)METHYL)-2,3-DIOXO-PROPYL)-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(=O)NC(CC3(O)CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C

InChI

InChIKey=AJCYFVUKIVCPNB-TZPCIBBBSA-N
InChI=1S/C27H45N5O6/c1-24(2,3)19(30-23(37)31-25(4,5)6)22(36)32-13-14-16(26(14,7)8)17(32)21(35)29-15(18(33)20(28)34)12-27(38)10-9-11-27/h14-17,19,38H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t14-,15?,16-,17-,19+/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H45N5O6
Molecular Weight 535.6761
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 4 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 00:00:10 GMT 2025
Edited
by admin
on Wed Apr 02 00:00:10 GMT 2025
Record UNII
V625FQY99T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BOCEPREVIR METABOLITE SCH 564649
Preferred Name English
(1S,4S,5R)-N-(3-AMINO-1-((1-HYDROXYCYCLOBUTYL)METHYL)-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
3-AZABICYCLO(3.1.0)HEXANE-2-CARBOXAMIDE, N-((1S)-3-AMINO-1-((1-HYDROXYCYCLOBUTYL)METHYL)-2,3-DIOXOPROPYL)-3-((2S)-2-((((1,1-DIMETHYLETHYL)AMINO)CARBONYL)AMINO)-3,3-DIMETHYL-1-OXOBUTYL)-6,6-DIMETHYL-, (1R,2S,5S)-
Systematic Name English
SCH 564649
Common Name English
Code System Code Type Description
FDA UNII
V625FQY99T
Created by admin on Wed Apr 02 00:00:10 GMT 2025 , Edited by admin on Wed Apr 02 00:00:10 GMT 2025
PRIMARY
CAS
1809166-21-9
Created by admin on Wed Apr 02 00:00:10 GMT 2025 , Edited by admin on Wed Apr 02 00:00:10 GMT 2025
PRIMARY
PUBCHEM
44560881
Created by admin on Wed Apr 02 00:00:10 GMT 2025 , Edited by admin on Wed Apr 02 00:00:10 GMT 2025
PRIMARY
Related Record Type Details
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