CID 468391

[1s-(1r*,4r*,5s*)]-n-(1-(4-imidazolylmethyl)-2-oxo-3-aza-4-phenylmethyl-5-hydroxy-6- (2-(1-t-butylamino-1-oxomethyl)phenyl)hexyl)-2-quinolinyl carboxamide

Structural Information

Molecular Formula
C37H40N6O4
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[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/C37H40N6O4/c1-37(2,3)43-34(45)28-15-9-7-14-26(28)20-33(44)31(19-24-11-5-4-6-12-24)41-36(47)32(21-27-22-38-23-39-27)42-35(46)30-18-17-25-13-8-10-16-29(25)40-30/h4-18,22-23,31-33,44H,19-21H2,1-3H3,(H,38,39)(H,41,47)(H,42,46)(H,43,45)/t31-,32-,33+/m0/s1
InChIKey
KEFPYCXSVZQKJL-XFCANUNOSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-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

632.3111 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.31838 242.7
[M+Na]+ 655.30032 239.3
[M-H]- 631.30382 248.9
[M+NH4]+ 650.34492 238.2
[M+K]+ 671.27426 234.8
[M+H-H2O]+ 615.30836 230.4
[M+HCOO]- 677.30930 253.2
[M+CH3COO]- 691.32495 268.5
[M+Na-2H]- 653.28577 242.8
[M]+ 632.31055 241.0
[M]- 632.31165 241.0
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.