CID 454782

Hoetnh2 isostere

Structural Information

Molecular Formula
C43H52F3N3O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN2CCC3=CC=CC=C3[C@H]2C(F)(F)F)O)NC(=O)[C@H](CC4=CC=CC5=CC=CC=C54)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C43H52F3N3O5S/c1-28(2)38(48-40(51)33(27-55(53,54)42(3,4)5)25-32-19-13-18-30-16-9-11-20-34(30)32)41(52)47-36(24-29-14-7-6-8-15-29)37(50)26-49-23-22-31-17-10-12-21-35(31)39(49)43(44,45)46/h6-21,28,33,36-39,50H,22-27H2,1-5H3,(H,47,52)(H,48,51)/t33-,36+,37+,38+,39+/m1/s1
InChIKey
CUTXVVARGDHNBU-FOJPAKSBSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(1S)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.358 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.36528 270.5
[M+Na]+ 802.34722 264.1
[M-H]- 778.35072 270.0
[M+NH4]+ 797.39182 263.2
[M+K]+ 818.32116 261.3
[M+H-H2O]+ 762.35526 257.9
[M+HCOO]- 824.35620 263.9
[M+CH3COO]- 838.37185 293.7
[M+Na-2H]- 800.33267 268.5
[M]+ 779.35745 267.6
[M]- 779.35855 267.6
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.