CID 471849

Prodrug of kni-227

Structural Information

Molecular Formula
C35H45N5O6S2
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=C3C=CN=C4)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C35H45N5O6S2/c1-34(2,3)39-31(42)30-35(4,5)48-21-40(30)32(43)29(25(36)17-22-11-8-7-9-12-22)46-33(44)26(20-47-6)38-28(41)19-45-27-14-10-13-23-18-37-16-15-24(23)27/h7-16,18,25-26,29-30H,17,19-21,36H2,1-6H3,(H,38,41)(H,39,42)/t25-,26-,29-,30+/m0/s1
InChIKey
QBHGSJASXUYEFS-RPQLRNILSA-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)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.2811 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.28838 254.8
[M+Na]+ 718.27032 250.3
[M-H]- 694.27382 258.2
[M+NH4]+ 713.31492 253.6
[M+K]+ 734.24426 248.8
[M+H-H2O]+ 678.27836 247.2
[M+HCOO]- 740.27930 254.2
[M+CH3COO]- 754.29495 279.0
[M+Na-2H]- 716.25577 253.0
[M]+ 695.28055 259.3
[M]- 695.28165 259.3
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.