CID 471192

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-n'-(2-pyridylmethyl)-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C41H44N6O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)NCC3=CC=CC=N3)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C41H44N6O5/c1-41(2,3)47-38(50)31-18-9-7-16-29(31)24-36(48)34(23-27-13-5-4-6-14-27)45-40(52)35(25-37(49)43-26-30-17-11-12-22-42-30)46-39(51)33-21-20-28-15-8-10-19-32(28)44-33/h4-22,34-36,48H,23-26H2,1-3H3,(H,43,49)(H,45,52)(H,46,51)(H,47,50)/t34-,35-,36+/m0/s1
InChIKey
JPKYOVPMFHNNEG-QGBCWPEESA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-N'-(pyridin-2-ylmethyl)-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.33734 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.34462 256.4
[M+Na]+ 723.32656 249.8
[M-H]- 699.33006 262.7
[M+NH4]+ 718.37116 248.3
[M+K]+ 739.30050 247.5
[M+H-H2O]+ 683.33460 242.6
[M+HCOO]- 745.33554 266.2
[M+CH3COO]- 759.35119 286.4
[M+Na-2H]- 721.31201 257.1
[M]+ 700.33679 254.1
[M]- 700.33789 254.1
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.