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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 Sat Dec 16 14:31:08 UTC 2023
Edited
by admin
on Sat Dec 16 14:31:08 UTC 2023
Record UNII
V625FQY99T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(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
BOCEPREVIR METABOLITE SCH 564649
Common Name English
SCH 564649
Common Name English
Code System Code Type Description
FDA UNII
V625FQY99T
Created by admin on Sat Dec 16 14:31:08 UTC 2023 , Edited by admin on Sat Dec 16 14:31:08 UTC 2023
PRIMARY
CAS
1809166-21-9
Created by admin on Sat Dec 16 14:31:08 UTC 2023 , Edited by admin on Sat Dec 16 14:31:08 UTC 2023
PRIMARY
PUBCHEM
44560881
Created by admin on Sat Dec 16 14:31:08 UTC 2023 , Edited by admin on Sat Dec 16 14:31:08 UTC 2023
PRIMARY
Related Record Type Details
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