U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C50H67N7O9
Molecular Weight 910.1085
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of A-1246485

SMILES

COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@@H]3CC[C@H](N3C4=CC=C(C=C4)C(C)(C)CO)C5=CC=C(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C=C5

InChI

InChIKey=CPOBWTCLJOJVDO-KHVQSSSXSA-N
InChI=1S/C50H67N7O9/c1-30(2)42(53-48(63)65-7)46(61)55-27-9-11-40(55)44(59)51-35-19-13-32(14-20-35)38-25-26-39(57(38)37-23-17-34(18-24-37)50(5,6)29-58)33-15-21-36(22-16-33)52-45(60)41-12-10-28-56(41)47(62)43(31(3)4)54-49(64)66-8/h13-24,30-31,38-43,58H,9-12,25-29H2,1-8H3,(H,51,59)(H,52,60)(H,53,63)(H,54,64)/t38-,39-,40-,41-,42-,43-/m0/s1

HIDE SMILES / InChI

Molecular Formula C50H67N7O9
Molecular Weight 910.1085
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:13:06 GMT 2023
Edited
by admin
on Sat Dec 16 15:13:06 GMT 2023
Record UNII
SR4MKJ0VKR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
A-1246485
Code English
OMBITASVIR METABOLITE M5
Common Name English
CARBAMIC ACID, N,N'-(((2S,5S)-1-(4-(2-HYDROXY-1,1-DIMETHYLETHYL)PHENYL)-2,5-PYRROLIDINEDIYL)BIS(4,1-PHENYLENEIMINOCARBONYL-(2S)-2,1-PYRROLIDINEDIYL((1S)-1-(1-METHYLETHYL)-2-OXO-2,1-ETHANEDIYL)))BIS-, C,C'-DIMETHYL ESTER
Systematic Name English
Code System Code Type Description
FDA UNII
SR4MKJ0VKR
Created by admin on Sat Dec 16 15:13:06 GMT 2023 , Edited by admin on Sat Dec 16 15:13:06 GMT 2023
PRIMARY
PUBCHEM
59616939
Created by admin on Sat Dec 16 15:13:06 GMT 2023 , Edited by admin on Sat Dec 16 15:13:06 GMT 2023
PRIMARY
CAS
1258230-58-8
Created by admin on Sat Dec 16 15:13:06 GMT 2023 , Edited by admin on Sat Dec 16 15:13:06 GMT 2023
NON-SPECIFIC SUBSTITUTION
Related Record Type Details
PARENT -> METABOLITE