CID 471197

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

Structural Information

Molecular Formula
C40H43N7O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)NNC3=CC=CC=N3)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C40H43N7O5/c1-40(2,3)45-37(50)29-17-9-7-16-28(29)24-34(48)32(23-26-13-5-4-6-14-26)43-39(52)33(25-36(49)47-46-35-19-11-12-22-41-35)44-38(51)31-21-20-27-15-8-10-18-30(27)42-31/h4-22,32-34,48H,23-25H2,1-3H3,(H,41,46)(H,43,52)(H,44,51)(H,45,50)(H,47,49)/t32-,33-,34+/m0/s1
InChIKey
IAXYRDRKBOFDSG-DHWXLLNHSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxo-4-(2-pyridin-2-ylhydrazinyl)butan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.3326 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.33988 251.9
[M+Na]+ 724.32182 245.0
[M-H]- 700.32532 258.5
[M+NH4]+ 719.36642 243.7
[M+K]+ 740.29576 243.6
[M+H-H2O]+ 684.32986 238.4
[M+HCOO]- 746.33080 263.2
[M+CH3COO]- 760.34645 289.0
[M+Na-2H]- 722.30727 254.5
[M]+ 701.33205 248.9
[M]- 701.33315 248.9
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.