CID 507616

4-[2-[[(2s)-2-[[(2s,4r)-4-benzyloxy-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C35H44F4N4O8
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=C(C=C(C=C2F)C(=O)O)F)OCC3=CC=CC=C3
InChI
InChI=1S/C35H44F4N4O8/c1-19(2)17-51-35(49)42-30(20(3)4)33(46)43-16-23(50-18-21-8-6-5-7-9-21)14-28(43)32(45)41-27(15-29(38)39)31(44)40-11-10-24-25(36)12-22(34(47)48)13-26(24)37/h5-9,12-13,19-20,23,27-30H,10-11,14-18H2,1-4H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t23-,27+,28+,30+/m1/s1
InChIKey
HEPRFYCVWWRMAE-PBNCGBIJSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4R)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.3095 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.31678 265.3
[M+Na]+ 747.29872 260.2
[M-H]- 723.30222 265.2
[M+NH4]+ 742.34332 258.7
[M+K]+ 763.27266 260.9
[M+H-H2O]+ 707.30676 252.4
[M+HCOO]- 769.30770 241.0
[M+CH3COO]- 783.32335 290.3
[M+Na-2H]- 745.28417 248.9
[M]+ 724.30895 263.0
[M]- 724.31005 263.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.