CID 5277161

Chembl4224849

Structural Information

Molecular Formula
C41H52N6O8S
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)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)NC(C)(C)C
InChI
InChI=1S/C41H52N6O8S/c1-9-25-22-41(25,37(50)46-56(52,53)28-16-17-28)44-35(48)32-20-27(23-47(32)36(49)34(39(2,3)4)43-38(51)45-40(5,6)7)55-33-21-30(24-13-11-10-12-14-24)42-31-19-26(54-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,44,48)(H,46,50)(H2,43,45,51)/t25-,27-,32+,34-,41-/m1/s1
InChIKey
TYXDPFPMQGEZRQ-LMPQEXDPSA-N
Compound name
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.35675 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.36403 236.6
[M+Na]+ 811.34597 248.7
[M-H]- 787.34947 239.3
[M+NH4]+ 806.39057 241.7
[M+K]+ 827.31991 235.8
[M+H-H2O]+ 771.35401 215.7
[M+HCOO]- 833.35495 243.2
[M+CH3COO]- 847.37060 292.4
[M+Na-2H]- 809.33142 258.6
[M]+ 788.35620 264.8
[M]- 788.35730 264.8
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.