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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 Sat Dec 16 15:02:48 GMT 2023
Edited
by admin
on Sat Dec 16 15:02:48 GMT 2023
Record UNII
N5ZB5VRM5K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(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
BOCEPREVIR METABOLITE M11,M16
Common Name English
SCH 641574
Common Name English
Code System Code Type Description
FDA UNII
N5ZB5VRM5K
Created by admin on Sat Dec 16 15:02:48 GMT 2023 , Edited by admin on Sat Dec 16 15:02:48 GMT 2023
PRIMARY
PUBCHEM
44560882
Created by admin on Sat Dec 16 15:02:48 GMT 2023 , Edited by admin on Sat Dec 16 15:02:48 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE