CID 454778

Hoetnh2 isostere, cf3 deriv.

Structural Information

Molecular Formula
C38H52F3N3O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CNC(C(C)C)C(F)(F)F)O)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C38H52F3N3O5S/c1-24(2)33(36(47)43-31(20-26-14-9-8-10-15-26)32(45)22-42-34(25(3)4)38(39,40)41)44-35(46)29(23-50(48,49)37(5,6)7)21-28-18-13-17-27-16-11-12-19-30(27)28/h8-19,24-25,29,31-34,42,45H,20-23H2,1-7H3,(H,43,47)(H,44,46)/t29-,31+,32+,33+,34?/m1/s1
InChIKey
OMQHSBSNAMHWIO-CFKWPFQKSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]butan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.358 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.36528 261.0
[M+Na]+ 742.34722 254.0
[M-H]- 718.35072 258.5
[M+NH4]+ 737.39182 256.7
[M+K]+ 758.32116 252.9
[M+H-H2O]+ 702.35526 250.0
[M+HCOO]- 764.35620 258.5
[M+CH3COO]- 778.37185 286.9
[M+Na-2H]- 740.33267 256.0
[M]+ 719.35745 259.7
[M]- 719.35855 259.7
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.