CID 471193

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-n'-(1h-imidazol-2-ylmethyl)-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C39H43N7O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)NCC3=NC=CN3)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C39H43N7O5/c1-39(2,3)46-36(49)28-15-9-7-14-27(28)22-33(47)31(21-25-11-5-4-6-12-25)44-38(51)32(23-35(48)42-24-34-40-19-20-41-34)45-37(50)30-18-17-26-13-8-10-16-29(26)43-30/h4-20,31-33,47H,21-24H2,1-3H3,(H,40,41)(H,42,48)(H,44,51)(H,45,50)(H,46,49)/t31-,32-,33+/m0/s1
InChIKey
FJDWRFUIWZQRPZ-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-N'-(1H-imidazol-2-ylmethyl)-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.3326 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.33988 250.0
[M+Na]+ 712.32182 244.4
[M-H]- 688.32532 256.1
[M+NH4]+ 707.36642 242.8
[M+K]+ 728.29576 241.8
[M+H-H2O]+ 672.32986 237.8
[M+HCOO]- 734.33080 260.4
[M+CH3COO]- 748.34645 280.9
[M+Na-2H]- 710.30727 250.5
[M]+ 689.33205 248.5
[M]- 689.33315 248.5
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.