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Details

Stereochemistry ABSOLUTE
Molecular Formula C38H46F4N6O10S
Molecular Weight 854.865
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GLECAPREVIR METABOLITE M2

SMILES

CC(C)(CO)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)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=YAPVNFGBAZESJS-LLNHLSIDSA-N
InChI=1S/C38H46F4N6O10S/c1-35(2,19-49)28-32(51)48-18-20(16-24(48)30(50)46-37(17-21(37)29(39)40)33(52)47-59(54,55)36(3)13-14-36)57-31-27(43-22-8-4-5-9-23(22)44-31)38(41,42)12-7-15-56-25-10-6-11-26(25)58-34(53)45-28/h4-5,7-9,12,20-21,24-26,28-29,49H,6,10-11,13-19H2,1-3H3,(H,45,53)(H,46,50)(H,47,52)/b12-7+/t20-,21+,24+,25-,26-,28-,37-/m1/s1

HIDE SMILES / InChI

Molecular Formula C38H46F4N6O10S
Molecular Weight 854.865
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 12:13:40 UTC 2019
Edited
by admin
on Tue Oct 22 12:13:40 UTC 2019
Record UNII
BN8ZE9R62R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GLECAPREVIR METABOLITE M2
Common Name English
(33R,35S,91R,92R,5S,E)-N-((1R,2R)-2-(DIFLUOROMETHYL)-1-(((1-METHYLCYCLOPROPYL)SULFONYL)CARBAMOYL)CYCLOPROPYL)-14,14-DIFLUORO-5-(1-HYDROXY-2-METHYLPROPAN-2-YL)-4,7-DIOXO-2,8,10-TRIOXA-6-AZA-1(2,3)-QUINOXALINA-3(3,1)-PYRROLIDINA-9(1,2)-CYCLOPENTANACYCLOTET
Systematic Name English
Related Record Type Details
PARENT -> METABOLITE