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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.