CID 456060

Chembl122402

Structural Information

Molecular Formula
C36H52N6O5S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCC(CN4CSC([C@H]4C(=O)NC(C)(C)C)(C)C)O)C
InChI
InChI=1S/C36H52N6O5S2/c1-34(2,3)41-32(47)29-36(6,7)48-22-42(29)21-25(43)20-38-31(46)28-35(4,5)49-33(40-28)27(30(45)37-19-24-16-12-9-13-17-24)39-26(44)18-23-14-10-8-11-15-23/h8-17,25,27-29,33,40,43H,18-22H2,1-7H3,(H,37,45)(H,38,46)(H,39,44)(H,41,47)/t25?,27-,28+,29-,33-/m1/s1
InChIKey
OCKSKYXTONTLTR-LCEWDEQFSA-N
Compound name
(4R)-3-[3-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-2-hydroxypropyl]-N-tert-butyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.34406 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.35134 252.4
[M+Na]+ 735.33328 246.6
[M-H]- 711.33678 256.2
[M+NH4]+ 730.37788 252.5
[M+K]+ 751.30722 244.4
[M+H-H2O]+ 695.34132 247.4
[M+HCOO]- 757.34226 251.2
[M+CH3COO]- 771.35791 280.2
[M+Na-2H]- 733.31873 249.9
[M]+ 712.34351 251.8
[M]- 712.34461 251.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.