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Details

Stereochemistry ABSOLUTE
Molecular Formula C35H46ClN5O9S
Molecular Weight 750.278
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ASUNAPREVIR C-14

SMILES

COC1=CN=C(O[C@@H]2C[C@H](N(C2)[14C](=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)C5=C1C=CC(Cl)=C5

InChI

InChIKey=XRWSZZJLZRKHHD-VXHNCWRCSA-N
InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1/i30+2

HIDE SMILES / InChI

Molecular Formula C35H46ClN5O9S
Molecular Weight 750.278
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:29:15 GMT 2023
Edited
by admin
on Sat Dec 16 19:29:15 GMT 2023
Record UNII
NV9GDA4JP6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ASUNAPREVIR C-14
Common Name English
tert-butyl ((S)-1-((2S,4R)-4-((7-chloro-4-methoxyisoquinolin-1-yl)oxy)-2-(((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl-1-14C)carbamate
Systematic Name English
Code System Code Type Description
FDA UNII
NV9GDA4JP6
Created by admin on Sat Dec 16 19:29:16 GMT 2023 , Edited by admin on Sat Dec 16 19:29:16 GMT 2023
PRIMARY
CAS
2071659-39-5
Created by admin on Sat Dec 16 19:29:16 GMT 2023 , Edited by admin on Sat Dec 16 19:29:16 GMT 2023
PRIMARY
PUBCHEM
166451436
Created by admin on Sat Dec 16 19:29:16 GMT 2023 , Edited by admin on Sat Dec 16 19:29:16 GMT 2023
PRIMARY
Related Record Type Details
NON-LABELED -> LABELED