CID 474464

(2s,3s)-2-[[(4s)-5-cyclohexyl-2,2-difluoro-4-[[(2s)-3-(1h-imidazol-5-yl)-2-[[2-(1-naphthyloxy)acetyl]amino]propanoyl]amino]-3-oxo-pentanoyl]amino]-3-methyl-n-(2-pyridylmethyl)pentanamide

Structural Information

Molecular Formula
C41H49F2N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)C(C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC5=CC=CC=C54)(F)F
InChI
InChI=1S/C41H49F2N7O6/c1-3-26(2)36(39(54)46-23-29-16-9-10-19-45-29)50-40(55)41(42,43)37(52)32(20-27-12-5-4-6-13-27)49-38(53)33(21-30-22-44-25-47-30)48-35(51)24-56-34-18-11-15-28-14-7-8-17-31(28)34/h7-11,14-19,22,25-27,32-33,36H,3-6,12-13,20-21,23-24H2,1-2H3,(H,44,47)(H,46,54)(H,48,51)(H,49,53)(H,50,55)/t26-,32-,33-,36-/m0/s1
InChIKey
WPWBWLTVBPZYDL-SLOMHHMVSA-N
Compound name
(2S,3S)-2-[[(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-3-oxopentanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.3712 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.37848 258.2
[M+Na]+ 796.36042 248.0
[M-H]- 772.36392 260.8
[M+NH4]+ 791.40502 247.4
[M+K]+ 812.33436 247.3
[M+H-H2O]+ 756.36846 244.5
[M+HCOO]- 818.36940 262.0
[M+CH3COO]- 832.38505 296.1
[M+Na-2H]- 794.34587 280.3
[M]+ 773.37065 252.7
[M]- 773.37175 252.7
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.