CID 5277164

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

Structural Information

Molecular Formula
C36H43N5O7S
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)N
InChI
InChI=1S/C36H43N5O7S/c1-6-22-19-36(22,34(44)40-49(45,46)25-13-14-25)39-32(42)29-17-24(20-41(29)33(43)31(37)35(2,3)4)48-30-18-27(21-10-8-7-9-11-21)38-28-16-23(47-5)12-15-26(28)30/h6-12,15-16,18,22,24-25,29,31H,1,13-14,17,19-20,37H2,2-5H3,(H,39,42)(H,40,44)/t22-,24-,29+,31-,36-/m1/s1
InChIKey
PRMFMHZRKDANME-DKYIEKLESA-N
Compound name
(2S,4R)-1-[(2S)-2-amino-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

3
Patents

689.2883 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.29558 236.4
[M+Na]+ 712.27752 235.7
[M-H]- 688.28102 245.2
[M+NH4]+ 707.32212 227.5
[M+K]+ 728.25146 233.0
[M+H-H2O]+ 672.28556 233.7
[M+HCOO]- 734.28650 241.5
[M+CH3COO]- 748.30215 276.2
[M+Na-2H]- 710.26297 234.8
[M]+ 689.28775 243.4
[M]- 689.28885 243.4
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

patents stripe