CID 500696

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

Structural Information

Molecular Formula
C36H49N5O8
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)CN5CCOCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H49N5O8/c1-8-22-19-36(22,32(44)45)39-30(42)27-18-24(21-41(27)31(43)29(34(2,3)4)38-33(46)49-35(5,6)7)48-28-17-23(20-40-13-15-47-16-14-40)37-26-12-10-9-11-25(26)28/h8-12,17,22,24,27,29H,1,13-16,18-21H2,2-7H3,(H,38,46)(H,39,42)(H,44,45)/t22-,24+,27-,29+,36?/m0/s1
InChIKey
OBLHBQFSGUMIKZ-NMCINUODSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-(morpholin-4-ylmethyl)quinolin-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

679.3581 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.36538 251.7
[M+Na]+ 702.34732 249.7
[M-H]- 678.35082 258.3
[M+NH4]+ 697.39192 244.0
[M+K]+ 718.32126 249.1
[M+H-H2O]+ 662.35536 245.3
[M+HCOO]- 724.35630 253.5
[M+CH3COO]- 738.37195 276.9
[M+Na-2H]- 700.33277 248.2
[M]+ 679.35755 254.7
[M]- 679.35865 254.7
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.