CID 507590

(4r)-5-[(2s)-2-[[(1s)-1-[2-(2-chlorophenyl)ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]-5-phenyl-pyrrolidin-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C33H41ClF2N4O7
SMILES
CC(C)COC(=O)N[C@H](CCC(=O)O)C(=O)N1[C@@H](CCC1C2=CC=CC=C2)C(=O)N[C@@H](CC(F)F)C(=O)NCCC3=CC=CC=C3Cl
InChI
InChI=1S/C33H41ClF2N4O7/c1-20(2)19-47-33(46)39-24(12-15-29(41)42)32(45)40-26(22-9-4-3-5-10-22)13-14-27(40)31(44)38-25(18-28(35)36)30(43)37-17-16-21-8-6-7-11-23(21)34/h3-11,20,24-28H,12-19H2,1-2H3,(H,37,43)(H,38,44)(H,39,46)(H,41,42)/t24-,25+,26?,27+/m1/s1
InChIKey
MOBSDNXRRUCYOK-ZSELOXDISA-N
Compound name
(4R)-5-[(2S)-2-[[(2S)-1-[2-(2-chlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.2632 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.27048 254.6
[M+Na]+ 701.25242 250.0
[M-H]- 677.25592 257.1
[M+NH4]+ 696.29702 252.3
[M+K]+ 717.22636 248.3
[M+H-H2O]+ 661.26046 243.8
[M+HCOO]- 723.26140 259.6
[M+CH3COO]- 737.27705 277.5
[M+Na-2H]- 699.23787 241.8
[M]+ 678.26265 255.2
[M]- 678.26375 255.2
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

No patent data available for this compound.