CID 469370

Chembl174803

Structural Information

Molecular Formula
C35H40N6O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1NC[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/C35H40N6O5/c1-35(2,3)41-32(44)24-14-8-10-16-26(24)37-21-30(42)28(19-22-11-5-4-6-12-22)39-34(46)29(20-31(36)43)40-33(45)27-18-17-23-13-7-9-15-25(23)38-27/h4-18,28-30,37,42H,19-21H2,1-3H3,(H2,36,43)(H,39,46)(H,40,45)(H,41,44)/t28-,29-,30+/m0/s1
InChIKey
NPWARPHZHOFXPU-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

624.306 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.31328 242.6
[M+Na]+ 647.29522 237.3
[M-H]- 623.29872 247.5
[M+NH4]+ 642.33982 239.2
[M+K]+ 663.26916 236.4
[M+H-H2O]+ 607.30326 230.9
[M+HCOO]- 669.30420 255.3
[M+CH3COO]- 683.31985 277.5
[M+Na-2H]- 645.28067 242.1
[M]+ 624.30545 239.4
[M]- 624.30655 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

No patent data available for this compound.