CID 455490

Chembl423611

Structural Information

Molecular Formula
C37H40N6O4S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C37H40N6O4S/c1-37(2,3)43-34(45)27-14-8-10-16-33(27)48-22-32(44)30(19-24-11-5-4-6-12-24)41-36(47)31(20-26-21-38-23-39-26)42-35(46)29-18-17-25-13-7-9-15-28(25)40-29/h4-18,21,23,30-32,44H,19-20,22H2,1-3H3,(H,38,39)(H,41,47)(H,42,46)(H,43,45)/t30-,31-,32+/m0/s1
InChIKey
WUKJEFNPEGTCHI-OWHBQTKESA-N
Compound name
N-[(2S)-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.2832 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.29048 246.6
[M+Na]+ 687.27242 243.7
[M-H]- 663.27592 252.4
[M+NH4]+ 682.31702 241.8
[M+K]+ 703.24636 238.6
[M+H-H2O]+ 647.28046 235.8
[M+HCOO]- 709.28140 252.9
[M+CH3COO]- 723.29705 271.2
[M+Na-2H]- 685.25787 247.1
[M]+ 664.28265 247.5
[M]- 664.28375 247.5
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.