CID 464749

(2s)-n-[(1s,4s)-1-benzyl-3,3-difluoro-4-[[(2r)-3-methyl-2-[3-(2-pyridyl)propanoylamino]butanoyl]amino]-2-oxo-5-phenyl-pentyl]-3-methyl-2-[3-(2-pyridyl)propanoylamino]butanamide

Structural Information

Molecular Formula
C44H52F2N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)CCC3=CC=CC=N3)(F)F)NC(=O)CCC4=CC=CC=N4
InChI
InChI=1S/C44H52F2N6O5/c1-29(2)39(51-37(53)23-21-33-19-11-13-25-47-33)42(56)49-35(27-31-15-7-5-8-16-31)41(55)44(45,46)36(28-32-17-9-6-10-18-32)50-43(57)40(30(3)4)52-38(54)24-22-34-20-12-14-26-48-34/h5-20,25-26,29-30,35-36,39-40H,21-24,27-28H2,1-4H3,(H,49,56)(H,50,57)(H,51,53)(H,52,54)/t35-,36-,39-,40+/m0/s1
InChIKey
GEAUCWHJUOPYRG-DXPXTPKUSA-N
Compound name
(2S)-N-[(2S,5S)-4,4-difluoro-5-[[(2R)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

782.3967 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.40398 273.8
[M+Na]+ 805.38592 263.3
[M-H]- 781.38942 276.9
[M+NH4]+ 800.43052 261.7
[M+K]+ 821.35986 262.5
[M+H-H2O]+ 765.39396 258.6
[M+HCOO]- 827.39490 279.5
[M+CH3COO]- 841.41055 302.3
[M+Na-2H]- 803.37137 267.0
[M]+ 782.39615 270.4
[M]- 782.39725 270.4
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.