CID 500704

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(2-piperidyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C36H49N5O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=CC=CC=C43)N5CCCCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H49N5O7/c1-8-22-20-36(22,32(44)45)39-30(42)26-18-23(21-41(26)31(43)29(34(2,3)4)38-33(46)48-35(5,6)7)47-27-19-28(40-16-12-9-13-17-40)37-25-15-11-10-14-24(25)27/h8,10-11,14-15,19,22-23,26,29H,1,9,12-13,16-18,20-21H2,2-7H3,(H,38,46)(H,39,42)(H,44,45)/t22-,23+,26-,29+,36?/m0/s1
InChIKey
JIODZMGYZLLSSI-GJGGEEINSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-piperidin-1-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.3632 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.37048 248.7
[M+Na]+ 686.35242 246.8
[M-H]- 662.35592 254.6
[M+NH4]+ 681.39702 243.0
[M+K]+ 702.32636 244.4
[M+H-H2O]+ 646.36046 242.5
[M+HCOO]- 708.36140 251.4
[M+CH3COO]- 722.37705 274.0
[M+Na-2H]- 684.33787 244.5
[M]+ 663.36265 249.8
[M]- 663.36375 249.8
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.