CID 500698

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-[7-(dimethylamino)-2-phenyl(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=C3C=CC(=C4)N(C)C)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H49N5O7/c1-10-24-21-39(24,35(47)48)42-33(45)30-19-26(22-44(30)34(46)32(37(2,3)4)41-36(49)51-38(5,6)7)50-31-20-28(23-14-12-11-13-15-23)40-29-18-25(43(8)9)16-17-27(29)31/h10-18,20,24,26,30,32H,1,19,21-22H2,2-9H3,(H,41,49)(H,42,45)(H,47,48)/t24-,26+,30-,32+,39?/m0/s1
InChIKey
ACTWPNDQYNUFNT-NXAPKZNWSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[7-(dimethylamino)-2-phenylquinolin-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

699.3632 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.37048 253.4
[M+Na]+ 722.35242 252.6
[M-H]- 698.35592 262.7
[M+NH4]+ 717.39702 248.2
[M+K]+ 738.32636 251.6
[M+H-H2O]+ 682.36046 247.4
[M+HCOO]- 744.36140 261.8
[M+CH3COO]- 758.37705 287.0
[M+Na-2H]- 720.33787 250.4
[M]+ 699.36265 259.7
[M]- 699.36375 259.7
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.