CID 500761

(2r)-1-[(1-{(2s)-2-[(cyclohexylamino)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H49N5O7
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=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)NC6CCCCC6
InChI
InChI=1S/C40H49N5O7/c1-6-25-22-40(25,37(48)49)44-35(46)32-20-28(23-45(32)36(47)34(39(2,3)4)43-38(50)41-26-15-11-8-12-16-26)52-33-21-30(24-13-9-7-10-14-24)42-31-19-27(51-5)17-18-29(31)33/h6-7,9-10,13-14,17-19,21,25-26,28,32,34H,1,8,11-12,15-16,20,22-23H2,2-5H3,(H,44,46)(H,48,49)(H2,41,43,50)/t25-,28+,32-,34+,40?/m0/s1
InChIKey
JPDZLPPDUZEFAZ-ZOLFWCGHSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.3632 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.37048 250.3
[M+Na]+ 734.35242 247.0
[M-H]- 710.35592 259.6
[M+NH4]+ 729.39702 242.9
[M+K]+ 750.32636 244.7
[M+H-H2O]+ 694.36046 242.6
[M+HCOO]- 756.36140 256.5
[M+CH3COO]- 770.37705 285.4
[M+Na-2H]- 732.33787 245.6
[M]+ 711.36265 249.9
[M]- 711.36375 249.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.