CID 5273388

(1r,2s)-1-[[(2r,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[[2-phenyl-7-(trifluoromethyl)-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H43F3N4O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)C(F)(F)F)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H43F3N4O7/c1-8-22-19-37(22,33(48)49)44-31(46)28-17-24(20-45(28)32(47)30(35(2,3)4)43-34(50)52-36(5,6)7)51-29-18-26(21-12-10-9-11-13-21)42-27-16-23(38(39,40)41)14-15-25(27)29/h8-16,18,22,24,28,30H,1,17,19-20H2,2-7H3,(H,43,50)(H,44,46)(H,48,49)/t22-,24-,28-,30-,37-/m1/s1
InChIKey
ZQPQPGOVLMYYAE-AYYZSSGJSA-N
Compound name
(1R,2S)-1-[[(2R,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-phenyl-7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.3084 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.31568 252.4
[M+Na]+ 747.29762 253.2
[M-H]- 723.30112 257.0
[M+NH4]+ 742.34222 246.0
[M+K]+ 763.27156 250.4
[M+H-H2O]+ 707.30566 244.5
[M+HCOO]- 769.30660 255.2
[M+CH3COO]- 783.32225 283.2
[M+Na-2H]- 745.28307 249.9
[M]+ 724.30785 254.4
[M]- 724.30895 254.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.