CID 471201

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

Structural Information

Molecular Formula
C36H41N5O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H41N5O5/c1-36(2,3)41-33(44)26-15-9-7-14-25(26)22-31(42)30(21-23-11-5-4-6-12-23)40-35(46)29(19-20-32(37)43)39-34(45)28-18-17-24-13-8-10-16-27(24)38-28/h4-18,29-31,42H,19-22H2,1-3H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,44)/t29-,30-,31+/m0/s1
InChIKey
YENFZMSBXXWIRA-RWSKJCERSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.3108 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.31808 246.1
[M+Na]+ 646.30002 241.1
[M-H]- 622.30352 250.8
[M+NH4]+ 641.34462 243.0
[M+K]+ 662.27396 239.4
[M+H-H2O]+ 606.30806 234.3
[M+HCOO]- 668.30900 257.4
[M+CH3COO]- 682.32465 274.9
[M+Na-2H]- 644.28547 243.9
[M]+ 623.31025 243.7
[M]- 623.31135 243.7
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.