CID 500665

(2r)-1-({1-[(2s)-2-({4-[(tert-butyl)oxycarbonyl]phenyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-(2,6-di(2-pyridyl)(4-pyridyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C43H48N6O7
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(=NC(=C3)C4=CC=CC=N4)C5=CC=CC=N5)NC6=CC=C(C=C6)C(=O)OC(C)(C)C
InChI
InChI=1S/C43H48N6O7/c1-8-27-24-43(27,40(53)54)48-37(50)35-23-30(55-29-21-33(31-13-9-11-19-44-31)47-34(22-29)32-14-10-12-20-45-32)25-49(35)38(51)36(41(2,3)4)46-28-17-15-26(16-18-28)39(52)56-42(5,6)7/h8-22,27,30,35-36,46H,1,23-25H2,2-7H3,(H,48,50)(H,53,54)/t27-,30+,35-,36+,43?/m0/s1
InChIKey
ZBKIEWPDSWFQBT-WQJFHJSQSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]-4-(2,6-dipyridin-2-ylpyridin-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

760.35846 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.36574 263.4
[M+Na]+ 783.34768 261.8
[M-H]- 759.35118 274.1
[M+NH4]+ 778.39228 250.9
[M+K]+ 799.32162 259.0
[M+H-H2O]+ 743.35572 253.9
[M+HCOO]- 805.35666 269.6
[M+CH3COO]- 819.37231 289.2
[M+Na-2H]- 781.33313 260.3
[M]+ 760.35791 266.7
[M]- 760.35901 266.7
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.