CID 6320089

4-(2-aminothiazol-4-yl)-n-[2-[benzyl-[(1s)-1-phenylethyl]amino]-2-oxo-ethyl]-n-[4-(4-pyridylmethyl)phenyl]benzamide

Structural Information

Molecular Formula
C39H35N5O2S
SMILES
C[C@@H](C1=CC=CC=C1)N(CC2=CC=CC=C2)C(=O)CN(C3=CC=C(C=C3)CC4=CC=NC=C4)C(=O)C5=CC=C(C=C5)C6=CSC(=N6)N
InChI
InChI=1S/C39H35N5O2S/c1-28(32-10-6-3-7-11-32)43(25-31-8-4-2-5-9-31)37(45)26-44(35-18-12-29(13-19-35)24-30-20-22-41-23-21-30)38(46)34-16-14-33(15-17-34)36-27-47-39(40)42-36/h2-23,27-28H,24-26H2,1H3,(H2,40,42)/t28-/m0/s1
InChIKey
UBUGSORHHYPUIG-NDEPHWFRSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.25116 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.25844 249.1
[M+Na]+ 660.24038 248.7
[M-H]- 636.24388 264.9
[M+NH4]+ 655.28498 247.1
[M+K]+ 676.21432 242.5
[M+H-H2O]+ 620.24842 234.8
[M+HCOO]- 682.24936 263.6
[M+CH3COO]- 696.26501 252.5
[M+Na-2H]- 658.22583 246.0
[M]+ 637.25061 249.6
[M]- 637.25171 249.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.