CID 471198

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

Structural Information

Molecular Formula
C35H45N5O5
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)O
InChI
InChI=1S/C35H45N5O5/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/h7-10,13-18,22,28-30,41H,4-6,11-12,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1
InChIKey
PWCSTOZZSPRAGB-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-1-cyclohexyl-3-hydroxybutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.34204 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.34932 241.1
[M+Na]+ 638.33126 234.0
[M-H]- 614.33476 244.6
[M+NH4]+ 633.37586 238.3
[M+K]+ 654.30520 232.8
[M+H-H2O]+ 598.33930 230.1
[M+HCOO]- 660.34024 248.7
[M+CH3COO]- 674.35589 273.7
[M+Na-2H]- 636.31671 237.0
[M]+ 615.34149 234.5
[M]- 615.34259 234.5
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.