CID 500706

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

Structural Information

Molecular Formula
C39H49N5O7
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)CN(C)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H49N5O7/c1-9-24-21-39(24,35(47)48)42-33(45)30-20-27(23-44(30)34(46)32(37(2,3)4)41-36(49)51-38(5,6)7)50-31-19-25(40-29-18-14-13-17-28(29)31)22-43(8)26-15-11-10-12-16-26/h9-19,24,27,30,32H,1,20-23H2,2-8H3,(H,41,49)(H,42,45)(H,47,48)/t24-,27+,30-,32+,39?/m0/s1
InChIKey
GQNCZQLLEWLTAQ-QWTRJUFZSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-[(N-methylanilino)methyl]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

699.3632 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.37048 253.0
[M+Na]+ 722.35242 251.4
[M-H]- 698.35592 261.9
[M+NH4]+ 717.39702 247.5
[M+K]+ 738.32636 250.5
[M+H-H2O]+ 682.36046 246.6
[M+HCOO]- 744.36140 261.6
[M+CH3COO]- 758.37705 285.6
[M+Na-2H]- 720.33787 250.6
[M]+ 699.36265 258.9
[M]- 699.36375 258.9
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.