CID 471200

(2s)-n-[(1s,2r)-3-[2-(tert-butylcarbamoyl)phenyl]-1-(cyclohexylmethyl)-2-hydroxy-propyl]-2-[(4-chloroquinoline-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C35H44ClN5O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C(=C3)Cl)O
InChI
InChI=1S/C35H44ClN5O5/c1-35(2,3)41-32(44)23-14-8-7-13-22(23)18-30(42)27(17-21-11-5-4-6-12-21)39-34(46)29(20-31(37)43)40-33(45)28-19-25(36)24-15-9-10-16-26(24)38-28/h7-10,13-16,19,21,27,29-30,42H,4-6,11-12,17-18,20H2,1-3H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t27-,29-,30+/m0/s1
InChIKey
AZAKALPBEZAVIZ-LOAGWBBBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-1-cyclohexyl-3-hydroxybutan-2-yl]-2-[(4-chloroquinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.3031 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.31038 247.8
[M+Na]+ 672.29232 242.5
[M-H]- 648.29582 251.9
[M+NH4]+ 667.33692 245.1
[M+K]+ 688.26626 240.3
[M+H-H2O]+ 632.30036 238.1
[M+HCOO]- 694.30130 251.5
[M+CH3COO]- 708.31695 278.0
[M+Na-2H]- 670.27777 242.8
[M]+ 649.30255 244.8
[M]- 649.30365 244.8
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.