CID 500664

(2r)-1-({1-[(2s)-2-({4-[(tert-butyl)oxycarbonyl]phenyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-(4-chloro(2-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H43ClN4O7
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=NC4=CC=CC=C4C(=C3)Cl)NC5=CC=C(C=C5)C(=O)OC(C)(C)C
InChI
InChI=1S/C37H43ClN4O7/c1-8-22-19-37(22,34(46)47)41-31(43)28-17-24(48-29-18-26(38)25-11-9-10-12-27(25)40-29)20-42(28)32(44)30(35(2,3)4)39-23-15-13-21(14-16-23)33(45)49-36(5,6)7/h8-16,18,22,24,28,30,39H,1,17,19-20H2,2-7H3,(H,41,43)(H,46,47)/t22-,24+,28-,30+,37?/m0/s1
InChIKey
DASWMJPFHFOJIX-GCMNKBHVSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(4-chloroquinolin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.28204 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.28932 249.3
[M+Na]+ 713.27126 250.6
[M-H]- 689.27476 257.7
[M+NH4]+ 708.31586 245.1
[M+K]+ 729.24520 247.3
[M+H-H2O]+ 673.27930 243.6
[M+HCOO]- 735.28024 252.9
[M+CH3COO]- 749.29589 277.5
[M+Na-2H]- 711.25671 246.2
[M]+ 690.28149 257.0
[M]- 690.28259 257.0
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.