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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-((3-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(CC3CC(O)C3)C(=O)C(N)=O)C2(C)C)C(C)(C)C

InChI

InChIKey=ULGKGIUMJNAJAF-HDGWOTDFSA-N
InChI=1S/C27H45N5O6/c1-25(2,3)20(30-24(38)31-26(4,5)6)23(37)32-12-15-17(27(15,7)8)18(32)22(36)29-16(19(34)21(28)35)11-13-9-14(33)10-13/h13-18,20,33H,9-12H2,1-8H3,(H2,28,35)(H,29,36)(H2,30,31,38)/t13?,14?,15-,16?,17-,18-,20+/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 03:14:46 GMT 2025
Edited
by admin
on Wed Apr 02 03:14:46 GMT 2025
Record UNII
N5ZB5VRM5K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BOCEPREVIR METABOLITE M11,M16
Preferred Name English
(1S,4S,5R)-N-(3-AMINO-1-((3-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
Common Name English
SCH 641574
Common Name English
Code System Code Type Description
FDA UNII
N5ZB5VRM5K
Created by admin on Wed Apr 02 03:14:46 GMT 2025 , Edited by admin on Wed Apr 02 03:14:46 GMT 2025
PRIMARY
PUBCHEM
44560882
Created by admin on Wed Apr 02 03:14:46 GMT 2025 , Edited by admin on Wed Apr 02 03:14:46 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE