CID 455550

Phe-pro dipeptide isostere

Structural Information

Molecular Formula
C35H39N5O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1
InChIKey
RHADMHOBZRGRTJ-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

609.2951 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.30238 242.1
[M+Na]+ 632.28432 237.6
[M-H]- 608.28782 247.0
[M+NH4]+ 627.32892 239.6
[M+K]+ 648.25826 236.0
[M+H-H2O]+ 592.29236 230.5
[M+HCOO]- 654.29330 253.8
[M+CH3COO]- 668.30895 272.2
[M+Na-2H]- 630.26977 240.4
[M]+ 609.29455 239.4
[M]- 609.29565 239.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe