CID 507626

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

Structural Information

Molecular Formula
C35H44F4N4O7
SMILES
CC(C)COC(=O)N[C@H](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)C3=CC=CC=C3)C(C)(C)C
InChI
InChI=1S/C35H44F4N4O7/c1-19(2)18-50-34(49)42-29(35(3,4)5)32(46)43-17-22(20-9-7-6-8-10-20)15-27(43)31(45)41-26(16-28(38)39)30(44)40-12-11-23-24(36)13-21(33(47)48)14-25(23)37/h6-10,13-14,19,22,26-29H,11-12,15-18H2,1-5H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t22-,26+,27+,29-/m1/s1
InChIKey
ABUCYRIBLZWRAM-MEIPAHJSSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

708.31464 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.32192 261.8
[M+Na]+ 731.30386 257.8
[M-H]- 707.30736 262.1
[M+NH4]+ 726.34846 250.5
[M+K]+ 747.27780 257.7
[M+H-H2O]+ 691.31190 249.7
[M+HCOO]- 753.31284 266.5
[M+CH3COO]- 767.32849 287.3
[M+Na-2H]- 729.28931 247.8
[M]+ 708.31409 258.2
[M]- 708.31519 258.2
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

patents stripe