CID 463085

Prodrug of kni-279

Structural Information

Molecular Formula
C34H43N5O6S
SMILES
CC(C)[C@@H](C(=O)O[C@@H]([C@H](CC1=CC=CC=C1)N)C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C34H43N5O6S/c1-21(2)29(37-28(40)18-44-27-13-9-12-23-17-36-15-14-24(23)27)33(43)45-30(25(35)16-22-10-7-6-8-11-22)32(42)39-20-46-19-26(39)31(41)38-34(3,4)5/h6-15,17,21,25-26,29-30H,16,18-20,35H2,1-5H3,(H,37,40)(H,38,41)/t25-,26-,29-,30-/m0/s1
InChIKey
XAGWPNVRMRSOEP-ATACATFBSA-N
Compound name
[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] (2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.2934 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.30068 248.2
[M+Na]+ 672.28262 242.5
[M-H]- 648.28612 252.9
[M+NH4]+ 667.32722 246.2
[M+K]+ 688.25656 242.4
[M+H-H2O]+ 632.29066 238.9
[M+HCOO]- 694.29160 252.1
[M+CH3COO]- 708.30725 274.0
[M+Na-2H]- 670.26807 242.8
[M]+ 649.29285 249.8
[M]- 649.29395 249.8
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.