CID 5277199

(2s,4r)-1-[(2s)-2-[[2-(2-bicyclo[1.1.1]pentanyl)acetyl]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
C43H51N5O8S
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)CC7C8CC7C8
InChI
InChI=1S/C43H51N5O8S/c1-6-27-22-43(27,41(52)47-57(53,54)30-13-14-30)46-39(50)35-19-29(23-48(35)40(51)38(42(2,3)4)45-37(49)20-32-25-16-26(32)17-25)56-36-21-33(24-10-8-7-9-11-24)44-34-18-28(55-5)12-15-31(34)36/h6-12,15,18,21,25-27,29-30,32,35,38H,1,13-14,16-17,19-20,22-23H2,2-5H3,(H,45,49)(H,46,50)(H,47,52)/t25?,26?,27-,29-,32?,35+,38-,43-/m1/s1
InChIKey
UVEFKIXUEQIOCZ-LSHSZCCVSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[2-(2-bicyclo[1.1.1]pentanyl)acetyl]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

0
References

0
Patents

797.3458 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.35308 262.5
[M+Na]+ 820.33502 251.3
[M-H]- 796.33852 265.7
[M+NH4]+ 815.37962 240.6
[M+K]+ 836.30896 258.9
[M+H-H2O]+ 780.34306 245.4
[M+HCOO]- 842.34400 256.5
[M+CH3COO]- 856.35965 289.4
[M+Na-2H]- 818.32047 274.5
[M]+ 797.34525 284.2
[M]- 797.34635 284.2
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

No patent data available for this compound.