CID 503082

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

Structural Information

Molecular Formula
C36H42N4O4S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCSC)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H42N4O4S2/c1-36(2,3)40-33(42)26-15-9-11-17-32(26)46-23-31(41)30(22-24-12-6-5-7-13-24)39-35(44)29(20-21-45-4)38-34(43)28-19-18-25-14-8-10-16-27(25)37-28/h5-19,29-31,41H,20-23H2,1-4H3,(H,38,43)(H,39,44)(H,40,42)/t29-,30-,31-/m0/s1
InChIKey
YKMAMBCODCGLLR-CHQNGUEUSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.2648 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.27208 248.2
[M+Na]+ 681.25402 243.9
[M-H]- 657.25752 251.4
[M+NH4]+ 676.29862 245.4
[M+K]+ 697.22796 238.2
[M+H-H2O]+ 641.26206 237.7
[M+HCOO]- 703.26300 249.8
[M+CH3COO]- 717.27865 272.7
[M+Na-2H]- 679.23947 248.3
[M]+ 658.26425 250.4
[M]- 658.26535 250.4
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.