CID 471839

[(1s,2s)-2-amino-1-[(4r)-4-(tert-butylcarbamoyl)-5,5-dimethyl-thiazolidine-3-carbonyl]-3-phenyl-propyl] (2s)-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C36H47N5O6S
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)(C)C)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C36H47N5O6S/c1-22(2)29(39-28(42)20-46-27-15-11-14-24-19-38-17-16-25(24)27)34(45)47-30(26(37)18-23-12-9-8-10-13-23)33(44)41-21-48-36(6,7)31(41)32(43)40-35(3,4)5/h8-17,19,22,26,29-31H,18,20-21,37H2,1-7H3,(H,39,42)(H,40,43)/t26-,29-,30-,31+/m0/s1
InChIKey
IRUUCCWPEBOXND-GFOCBTRVSA-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] (2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

677.3247 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.33198 255.8
[M+Na]+ 700.31392 251.0
[M-H]- 676.31742 260.4
[M+NH4]+ 695.35852 254.9
[M+K]+ 716.28786 251.3
[M+H-H2O]+ 660.32196 247.5
[M+HCOO]- 722.32290 258.9
[M+CH3COO]- 736.33855 280.2
[M+Na-2H]- 698.29937 250.8
[M]+ 677.32415 258.9
[M]- 677.32525 258.9
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.