CID 507599

4-[[(3r,5s)-5-[[(1s)-1-[2-(2,6-dichlorophenyl)ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid

Structural Information

Molecular Formula
C35H44Cl2F2N4O8
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=CC=C2Cl)Cl)OCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C35H44Cl2F2N4O8/c1-19(2)17-51-35(49)42-30(20(3)4)33(46)43-16-23(50-18-21-8-10-22(11-9-21)34(47)48)14-28(43)32(45)41-27(15-29(38)39)31(44)40-13-12-24-25(36)6-5-7-26(24)37/h5-11,19-20,23,27-30H,12-18H2,1-4H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t23-,27+,28+,30+/m1/s1
InChIKey
GLEAPOLZYHMJJL-PBNCGBIJSA-N
Compound name
4-[[(3R,5S)-5-[[(2S)-1-[2-(2,6-dichlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.2504 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.25768 263.7
[M+Na]+ 779.23962 260.2
[M-H]- 755.24312 266.7
[M+NH4]+ 774.28422 259.9
[M+K]+ 795.21356 259.4
[M+H-H2O]+ 739.24766 255.1
[M+HCOO]- 801.24860 263.4
[M+CH3COO]- 815.26425 290.8
[M+Na-2H]- 777.22507 248.8
[M]+ 756.24985 269.0
[M]- 756.25095 269.0
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.