CID 461568

Prodrug of kni-272

Structural Information

Molecular Formula
C33H41N5O6S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)N)OC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C33H41N5O6S2/c1-33(2,3)37-30(40)26-19-46-20-38(26)31(41)29(24(34)15-21-9-6-5-7-10-21)44-32(42)25(18-45-4)36-28(39)17-43-27-12-8-11-22-16-35-14-13-23(22)27/h5-14,16,24-26,29H,15,17-20,34H2,1-4H3,(H,36,39)(H,37,40)/t24-,25-,26-,29-/m0/s1
InChIKey
UHLVYCRSZPRXEB-VZTVMPNDSA-N
Compound name
[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] (2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.2498 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.25708 247.8
[M+Na]+ 690.23902 242.7
[M-H]- 666.24252 251.5
[M+NH4]+ 685.28362 245.6
[M+K]+ 706.21296 240.6
[M+H-H2O]+ 650.24706 239.3
[M+HCOO]- 712.24800 248.1
[M+CH3COO]- 726.26365 272.9
[M+Na-2H]- 688.22447 245.3
[M]+ 667.24925 250.7
[M]- 667.25035 250.7
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.