CID 500737

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-{2-[1-(tert-butyl)pyrazol-4-yl]-7-methoxy(4-quinolyloxy)}pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H52N6O8
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=CN(N=C5)C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H52N6O8/c1-12-23-18-39(23,34(48)49)43-32(46)29-16-25(21-44(29)33(47)31(36(2,3)4)42-35(50)53-38(8,9)10)52-30-17-27(22-19-40-45(20-22)37(5,6)7)41-28-15-24(51-11)13-14-26(28)30/h12-15,17,19-20,23,25,29,31H,1,16,18,21H2,2-11H3,(H,42,50)(H,43,46)(H,48,49)/t23-,25+,29-,31+,39?/m0/s1
InChIKey
BSJRVPJHQPQWAC-TZVIWKQCSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(1-tert-butylpyrazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.38464 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.39192 231.7
[M+Na]+ 755.37386 242.2
[M-H]- 731.37736 231.7
[M+NH4]+ 750.41846 235.1
[M+K]+ 771.34780 228.0
[M+H-H2O]+ 715.38190 259.5
[M+HCOO]- 777.38284 236.9
[M+CH3COO]- 791.39849 285.7
[M+Na-2H]- 753.35931 242.8
[M]+ 732.38409 254.5
[M]- 732.38519 254.5
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.