CID 5280062

(2s,4r)-1-[(2s)-2-[[cyclopropylmethyl(3,3,3-trifluoropropyl)carbamoyl]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
C44H53F3N6O8S
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)N(CCC(F)(F)F)CC7CC7
InChI
InChI=1S/C44H53F3N6O8S/c1-6-28-23-43(28,40(56)51-62(58,59)31-15-16-31)50-38(54)35-21-30(61-36-22-33(27-10-8-7-9-11-27)48-34-20-29(60-5)14-17-32(34)36)25-53(35)39(55)37(42(2,3)4)49-41(57)52(24-26-12-13-26)19-18-44(45,46)47/h6-11,14,17,20,22,26,28,30-31,35,37H,1,12-13,15-16,18-19,21,23-25H2,2-5H3,(H,49,57)(H,50,54)(H,51,56)/t28-,30-,35+,37-,43-/m1/s1
InChIKey
MIRUHZMBXOIMOJ-HSXOLTIGSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[cyclopropylmethyl(3,3,3-trifluoropropyl)carbamoyl]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

882.35974 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.36702 252.4
[M+Na]+ 905.34896 264.0
[M-H]- 881.35246 255.7
[M+NH4]+ 900.39356 257.1
[M+K]+ 921.32290 252.0
[M+H-H2O]+ 865.35700 233.8
[M+HCOO]- 927.35794 258.4
[M+CH3COO]- 941.37359 293.7
[M+Na-2H]- 903.33441 271.8
[M]+ 882.35919 276.1
[M]- 882.36029 276.1
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.