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Details

Stereochemistry ABSOLUTE
Molecular Formula C38H46F2N6O10S
Molecular Weight 816.868
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GLECAPREVIR METABOLITE M7

SMILES

CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(=O)C3=NC4=C(C=CC=C4)N=C3O[C@@H]5C[C@H](N(C5)C1=O)C(=O)N[C@@]6(C[C@H]6C(F)F)C(=O)NS(=O)(=O)C7(C)CC7

InChI

InChIKey=XDZUVSDQWGCRBH-MHKLXNFKSA-N
InChI=1S/C38H46F2N6O10S/c1-36(2,3)29-33(49)46-19-20(17-24(46)31(48)44-38(18-21(38)30(39)40)34(50)45-57(52,53)37(4)14-15-37)55-32-28(41-22-9-5-6-10-23(22)42-32)25(47)11-8-16-54-26-12-7-13-27(26)56-35(51)43-29/h5-6,8-11,20-21,24,26-27,29-30H,7,12-19H2,1-4H3,(H,43,51)(H,44,48)(H,45,50)/b11-8+/t20-,21+,24+,26-,27-,29-,38-/m1/s1

HIDE SMILES / InChI

Molecular Formula C38H46F2N6O10S
Molecular Weight 816.868
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 12:13:41 UTC 2019
Edited
by admin
on Tue Oct 22 12:13:41 UTC 2019
Record UNII
JCZ3GI6CHU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GLECAPREVIR METABOLITE M7
Common Name English
(33R,35S,91R,92R,5S,E)-5-(TERT-BUTYL)-N-((1R,2R)-2-(DIFLUOROMETHYL)-1-(((1-METHYLCYCLOPROPYL)SULFONYL)CARBAMOYL)CYCLOPROPYL)-4,7,14-TRIOXO-2,8,10-TRIOXA-6-AZA-1(2,3)-QUINOXALINA-3(3,1)-PYRROLIDINA-9(1,2)-CYCLOPENTANACYCLOTETRADECAPHAN-12-ENE-35-CARBOXAMI
Systematic Name English
Related Record Type Details
PARENT -> METABOLITE