CID 467015

Prodrug of kni-225

Structural Information

Molecular Formula
C36H46N4O6S2
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)N)OC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=CC=CC=C43)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C36H46N4O6S2/c1-35(2,3)39-32(42)31-36(4,5)48-22-40(31)33(43)30(26(37)19-23-13-8-7-9-14-23)46-34(44)27(21-47-6)38-29(41)20-45-28-18-12-16-24-15-10-11-17-25(24)28/h7-18,26-27,30-31H,19-22,37H2,1-6H3,(H,38,41)(H,39,42)/t26-,27-,30-,31+/m0/s1
InChIKey
PRUYWTIGUDRMDL-QQPIMWAISA-N
Compound name
[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] (2R)-3-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.2859 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.29318 257.8
[M+Na]+ 717.27512 252.8
[M-H]- 693.27862 261.8
[M+NH4]+ 712.31972 257.7
[M+K]+ 733.24906 251.2
[M+H-H2O]+ 677.28316 250.3
[M+HCOO]- 739.28410 257.7
[M+CH3COO]- 753.29975 279.3
[M+Na-2H]- 715.26057 255.0
[M]+ 694.28535 262.0
[M]- 694.28645 262.0
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.