CID 454781

Hoetnh2 isostere, cf3-piperid deriv.

Structural Information

Molecular Formula
C39H52F3N3O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN2CCCC[C@H]2C(F)(F)F)O)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C39H52F3N3O5S/c1-26(2)35(44-36(47)30(25-51(49,50)38(3,4)5)23-29-18-13-17-28-16-9-10-19-31(28)29)37(48)43-32(22-27-14-7-6-8-15-27)33(46)24-45-21-12-11-20-34(45)39(40,41)42/h6-10,13-19,26,30,32-35,46H,11-12,20-25H2,1-5H3,(H,43,48)(H,44,47)/t30-,32+,33+,34+,35+/m1/s1
InChIKey
GSOVRORMEASXPO-IZIWAXSGSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.358 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.36528 260.7
[M+Na]+ 754.34722 253.8
[M-H]- 730.35072 259.5
[M+NH4]+ 749.39182 254.6
[M+K]+ 770.32116 251.0
[M+H-H2O]+ 714.35526 248.7
[M+HCOO]- 776.35620 254.7
[M+CH3COO]- 790.37185 284.5
[M+Na-2H]- 752.33267 256.5
[M]+ 731.35745 256.0
[M]- 731.35855 256.0
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.