CID 5277156

(2s,4r)-n-[(1r,2r)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]-1-[(2s)-3-methyl-2-(propylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C39H50N6O8S
SMILES
CCCNC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2CC)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C39H50N6O8S/c1-6-17-40-38(49)42-34(23(3)4)36(47)45-22-27(19-32(45)35(46)43-39(21-25(39)7-2)37(48)44-54(50,51)28-14-15-28)53-33-20-30(24-11-9-8-10-12-24)41-31-18-26(52-5)13-16-29(31)33/h8-13,16,18,20,23,25,27-28,32,34H,6-7,14-15,17,19,21-22H2,1-5H3,(H,43,46)(H,44,48)(H2,40,42,49)/t25-,27-,32+,34+,39-/m1/s1
InChIKey
DISWBTFJYVYQEJ-BWRDIQBRSA-N
Compound name
(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(propylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.34106 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.34834 242.1
[M+Na]+ 785.33028 238.4
[M-H]- 761.33378 250.5
[M+NH4]+ 780.37488 230.6
[M+K]+ 801.30422 236.7
[M+H-H2O]+ 745.33832 239.7
[M+HCOO]- 807.33926 247.7
[M+CH3COO]- 821.35491 289.7
[M+Na-2H]- 783.31573 259.4
[M]+ 762.34051 266.3
[M]- 762.34161 266.3
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.