CID 16728334

(2s)-n-{(1s)-1-[3-(amidinoamino)propyl]-2-oxo-2-[4-({[4-(trifluoromethyl)phenyl]carbonylamino}methyl)phenyl]ethyl}-2-amino-3-(2-naphthyl)propanamide

Structural Information

Molecular Formula
C34H35F3N6O3
SMILES
C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C3=CC=C(C=C3)CNC(=O)C4=CC=C(C=C4)C(F)(F)F)N
InChI
InChI=1S/C34H35F3N6O3/c35-34(36,37)27-15-13-25(14-16-27)31(45)42-20-21-7-11-24(12-8-21)30(44)29(6-3-17-41-33(39)40)43-32(46)28(38)19-22-9-10-23-4-1-2-5-26(23)18-22/h1-2,4-5,7-16,18,28-29H,3,6,17,19-20,38H2,(H,42,45)(H,43,46)(H4,39,40,41)/t28-,29-/m0/s1
InChIKey
FKFYEZUHJHTOSV-VMPREFPWSA-N
Compound name
N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.2723 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.27958 246.6
[M+Na]+ 655.26152 244.2
[M-H]- 631.26502 250.6
[M+NH4]+ 650.30612 245.3
[M+K]+ 671.23546 240.6
[M+H-H2O]+ 615.26956 232.3
[M+HCOO]- 677.27050 261.0
[M+CH3COO]- 691.28615 283.7
[M+Na-2H]- 653.24697 243.0
[M]+ 632.27175 239.1
[M]- 632.27285 239.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.