CID 5277227

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

Structural Information

Molecular Formula
C42H51N5O8S
SMILES
CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CC4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C42H51N5O8S/c1-7-27-23-42(27,39(51)46-56(52,53)41(5)17-18-41)45-37(49)33-21-29(24-47(33)38(50)36(40(2,3)4)44-35(48)19-25-13-14-25)55-34-22-31(26-11-9-8-10-12-26)43-32-20-28(54-6)15-16-30(32)34/h7-12,15-16,20,22,25,27,29,33,36H,1,13-14,17-19,21,23-24H2,2-6H3,(H,44,48)(H,45,49)(H,46,51)/t27?,29-,33+,36-,42?/m1/s1
InChIKey
QTDPCXDKKCHGRW-ZSYZVXRRSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.3458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.35308 233.1
[M+Na]+ 808.33502 227.3
[M-H]- 784.33852 239.8
[M+NH4]+ 803.37962 219.9
[M+K]+ 824.30896 229.3
[M+H-H2O]+ 768.34306 234.9
[M+HCOO]- 830.34400 233.8
[M+CH3COO]- 844.35965 281.6
[M+Na-2H]- 806.32047 255.4
[M]+ 785.34525 241.0
[M]- 785.34635 241.0
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.