CID 5277197

(2s,4r)-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2s)-2-(2,2-dimethylpropanoylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C41H51N5O8S
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)C(C)(C)C
InChI
InChI=1S/C41H51N5O8S/c1-9-25-22-41(25,38(50)45-55(51,52)28-16-17-28)44-35(47)32-20-27(23-46(32)36(48)34(39(2,3)4)43-37(49)40(5,6)7)54-33-21-30(24-13-11-10-12-14-24)42-31-19-26(53-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,43,49)(H,44,47)(H,45,50)/t25-,27-,32+,34-,41-/m1/s1
InChIKey
BJWJSEZYZVXVMC-LMPQEXDPSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

773.3458 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.35308 247.5
[M+Na]+ 796.33502 244.2
[M-H]- 772.33852 255.8
[M+NH4]+ 791.37962 235.9
[M+K]+ 812.30896 243.2
[M+H-H2O]+ 756.34306 245.9
[M+HCOO]- 818.34400 249.9
[M+CH3COO]- 832.35965 288.5
[M+Na-2H]- 794.32047 253.5
[M]+ 773.34525 256.2
[M]- 773.34635 256.2
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

patents stripe