CID 500699

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

Structural Information

Molecular Formula
C35H47N5O8
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)N5CCOCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H47N5O8/c1-8-21-19-35(21,31(43)44)38-29(41)25-17-22(20-40(25)30(42)28(33(2,3)4)37-32(45)48-34(5,6)7)47-26-18-27(39-13-15-46-16-14-39)36-24-12-10-9-11-23(24)26/h8-12,18,21-22,25,28H,1,13-17,19-20H2,2-7H3,(H,37,45)(H,38,41)(H,43,44)/t21-,22+,25-,28+,35?/m0/s1
InChIKey
TVRIMMZXVNOABB-NMARXOEHSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-morpholin-4-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

665.34247 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.34975 248.2
[M+Na]+ 688.33169 246.7
[M-H]- 664.33519 255.0
[M+NH4]+ 683.37629 241.1
[M+K]+ 704.30563 246.2
[M+H-H2O]+ 648.33973 242.0
[M+HCOO]- 710.34067 250.3
[M+CH3COO]- 724.35632 274.3
[M+Na-2H]- 686.31714 245.1
[M]+ 665.34192 251.0
[M]- 665.34302 251.0
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.