CID 507663

Isobutyl n-[(1s)-1-[(2s,4s)-2-[[(1s)-3,3-difluoro-1-[2-(1h-indol-3-yl)ethylcarbamoyl]propyl]carbamoyl]-4-phenyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C35H45F2N5O5
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=CNC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C35H45F2N5O5/c1-21(2)20-47-35(46)41-31(22(3)4)34(45)42-19-25(23-10-6-5-7-11-23)16-29(42)33(44)40-28(17-30(36)37)32(43)38-15-14-24-18-39-27-13-9-8-12-26(24)27/h5-13,18,21-22,25,28-31,39H,14-17,19-20H2,1-4H3,(H,38,43)(H,40,44)(H,41,46)/t25-,28+,29+,31+/m1/s1
InChIKey
DYHPFSFSCZFXBI-GXHWELABSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-[2-(1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.33887 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.34615 253.7
[M+Na]+ 676.32809 248.7
[M-H]- 652.33159 256.7
[M+NH4]+ 671.37269 252.9
[M+K]+ 692.30203 247.0
[M+H-H2O]+ 636.33613 242.4
[M+HCOO]- 698.33707 261.9
[M+CH3COO]- 712.35272 275.8
[M+Na-2H]- 674.31354 241.5
[M]+ 653.33832 251.6
[M]- 653.33942 251.6
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.