CID 507624

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

Structural Information

Molecular Formula
C35H44F4N4O7
SMILES
CC[C@H](C)[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)NC(=O)OCC(C)C
InChI
InChI=1S/C35H44F4N4O7/c1-5-20(4)30(42-35(49)50-18-19(2)3)33(46)43-17-23(21-9-7-6-8-10-21)15-28(43)32(45)41-27(16-29(38)39)31(44)40-12-11-24-25(36)13-22(34(47)48)14-26(24)37/h6-10,13-14,19-20,23,27-30H,5,11-12,15-18H2,1-4H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t20-,23+,27-,28-,30-/m0/s1
InChIKey
YKYJJLGAJKGKNQ-VVZOESQBSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S,3S)-3-methyl-2-(2-methylpropoxycarbonylamino)pentanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 264.1
[M+Na]+ 731.30386 259.4
[M-H]- 707.30736 264.0
[M+NH4]+ 726.34846 259.7
[M+K]+ 747.27780 259.0
[M+H-H2O]+ 691.31190 251.3
[M+HCOO]- 753.31284 269.2
[M+CH3COO]- 767.32849 288.3
[M+Na-2H]- 729.28931 247.1
[M]+ 708.31409 260.5
[M]- 708.31519 260.5
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.