CID 468390

[1s-(1r*,4r*,5s*)]-n-(1-(2-propyl)-2-oxo-3-aza-4-phenylmethyl-5-hydroxy-6- (2-(1-t-butylamino-1-oxomethyl)phenyl)hexyl)-2-quinolinyl carboxamide

Structural Information

Molecular Formula
C36H42N4O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C36H42N4O4/c1-23(2)32(39-34(43)29-20-19-25-15-10-12-18-28(25)37-29)35(44)38-30(21-24-13-7-6-8-14-24)31(41)22-26-16-9-11-17-27(26)33(42)40-36(3,4)5/h6-20,23,30-32,41H,21-22H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)/t30-,31+,32-/m0/s1
InChIKey
FEEWBKVULRVZPE-QAXCHELISA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.3206 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.32788 243.3
[M+Na]+ 617.30982 239.3
[M-H]- 593.31332 248.5
[M+NH4]+ 612.35442 242.2
[M+K]+ 633.28376 236.7
[M+H-H2O]+ 577.31786 231.8
[M+HCOO]- 639.31880 253.8
[M+CH3COO]- 653.33445 268.2
[M+Na-2H]- 615.29527 240.6
[M]+ 594.32005 241.8
[M]- 594.32115 241.8
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.