CID 10365033

Cathepsin s inhibitor

Structural Information

Molecular Formula
C24H28N2O5
SMILES
CC(C)C[C@@H](C(=O)C=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C24H28N2O5/c1-17(2)13-20(22(28)15-27)25-23(29)21(14-18-9-5-3-6-10-18)26-24(30)31-16-19-11-7-4-8-12-19/h3-12,15,17,20-21H,13-14,16H2,1-2H3,(H,25,29)(H,26,30)/t20-,21-/m0/s1
InChIKey
RVTIOCDDGYOMLF-SFTDATJTSA-N
Compound name
benzyl N-[(2S)-1-[[(3S)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

424.19983 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20711 202.5
[M+Na]+ 447.18905 209.3
[M+NH4]+ 442.23365 205.5
[M+K]+ 463.16299 205.5
[M-H]- 423.19255 203.8
[M+Na-2H]- 445.17450 206.3
[M]+ 424.19928 203.1
[M]- 424.20038 203.1
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

patents stripe