CID 5280102

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

Structural Information

Molecular Formula
C41H45N5O9S
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)C7=CC=CO7
InChI
InChI=1S/C41H45N5O9S/c1-6-25-22-41(25,39(50)45-56(51,52)28-15-16-28)44-36(47)32-20-27(23-46(32)38(49)35(40(2,3)4)43-37(48)33-13-10-18-54-33)55-34-21-30(24-11-8-7-9-12-24)42-31-19-26(53-5)14-17-29(31)34/h6-14,17-19,21,25,27-28,32,35H,1,15-16,20,22-23H2,2-5H3,(H,43,48)(H,44,47)(H,45,50)/t25-,27-,32+,35-,41-/m1/s1
InChIKey
SXDNFZJVWYZZOK-NFDHXQFDSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(furan-2-carbonylamino)-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

783.2938 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.30108 236.3
[M+Na]+ 806.28302 248.8
[M-H]- 782.28652 240.5
[M+NH4]+ 801.32762 242.0
[M+K]+ 822.25696 239.2
[M+H-H2O]+ 766.29106 216.5
[M+HCOO]- 828.29200 243.5
[M+CH3COO]- 842.30765 287.3
[M+Na-2H]- 804.26847 254.1
[M]+ 783.29325 265.8
[M]- 783.29435 265.8
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