CID 503074

2-quinolinecarboxamide, n-[(1s,2r)-1-[[[(1s,2r)-3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylbutyl]-

Structural Information

Molecular Formula
C37H44N4O4S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CSC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C37H44N4O4S/c1-6-24(2)33(40-35(44)29-21-20-26-16-10-12-18-28(26)38-29)36(45)39-30(22-25-14-8-7-9-15-25)31(42)23-46-32-19-13-11-17-27(32)34(43)41-37(3,4)5/h7-21,24,30-31,33,42H,6,22-23H2,1-5H3,(H,39,45)(H,40,44)(H,41,43)/t24?,30-,31-,33-/m0/s1
InChIKey
NOYZFBRDRDEECH-HYVQNTLESA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.30835 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.31563 250.7
[M+Na]+ 663.29757 245.9
[M-H]- 639.30107 255.0
[M+NH4]+ 658.34217 248.2
[M+K]+ 679.27151 242.3
[M+H-H2O]+ 623.30561 239.7
[M+HCOO]- 685.30655 256.1
[M+CH3COO]- 699.32220 273.7
[M+Na-2H]- 661.28302 248.0
[M]+ 640.30780 251.8
[M]- 640.30890 251.8
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.