CID 471208

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-[(5,7-dimethylquinoline-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C37H43N5O5
SMILES
CC1=CC(=C2C=CC(=NC2=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C37H43N5O5/c1-22-17-23(2)26-15-16-28(39-29(26)18-22)35(46)41-31(21-33(38)44)36(47)40-30(19-24-11-7-6-8-12-24)32(43)20-25-13-9-10-14-27(25)34(45)42-37(3,4)5/h6-18,30-32,43H,19-21H2,1-5H3,(H2,38,44)(H,40,47)(H,41,46)(H,42,45)/t30-,31-,32+/m0/s1
InChIKey
KZGHCYONGRVZFM-OWHBQTKESA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(5,7-dimethylquinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.3264 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.33368 253.0
[M+Na]+ 660.31562 249.3
[M-H]- 636.31912 258.3
[M+NH4]+ 655.36022 249.9
[M+K]+ 676.28956 247.8
[M+H-H2O]+ 620.32366 241.5
[M+HCOO]- 682.32460 263.8
[M+CH3COO]- 696.34025 280.5
[M+Na-2H]- 658.30107 248.7
[M]+ 637.32585 251.8
[M]- 637.32695 251.8
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.