CID 5277198

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

Structural Information

Molecular Formula
C42H53N5O8S
SMILES
CC(C)(C)CC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C42H53N5O8S/c1-9-26-22-42(26,39(51)46-56(52,53)29-16-17-29)45-37(49)33-20-28(24-47(33)38(50)36(41(5,6)7)44-35(48)23-40(2,3)4)55-34-21-31(25-13-11-10-12-14-25)43-32-19-27(54-8)15-18-30(32)34/h9-15,18-19,21,26,28-29,33,36H,1,16-17,20,22-24H2,2-8H3,(H,44,48)(H,45,49)(H,46,51)/t26-,28-,33+,36-,42-/m1/s1
InChIKey
BRZBPCOPICSGSB-DGFOJPOOSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-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

787.3615 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.36878 250.0
[M+Na]+ 810.35072 246.3
[M-H]- 786.35422 258.1
[M+NH4]+ 805.39532 237.9
[M+K]+ 826.32466 245.2
[M+H-H2O]+ 770.35876 248.3
[M+HCOO]- 832.35970 252.1
[M+CH3COO]- 846.37535 290.6
[M+Na-2H]- 808.33617 255.9
[M]+ 787.36095 258.9
[M]- 787.36205 258.9
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