CID 500753

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(2-cyclohexyl-7-methoxy(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H52N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5CCCCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H52N4O8/c1-9-23-20-38(23,34(45)46)41-32(43)29-18-25(21-42(29)33(44)31(36(2,3)4)40-35(47)50-37(5,6)7)49-30-19-27(22-13-11-10-12-14-22)39-28-17-24(48-8)15-16-26(28)30/h9,15-17,19,22-23,25,29,31H,1,10-14,18,20-21H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t23-,25+,29-,31+,38?/m0/s1
InChIKey
BMPGBYFWVIIEGT-DQORFIDHSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.37854 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.38582 251.6
[M+Na]+ 715.36776 249.2
[M-H]- 691.37126 258.4
[M+NH4]+ 710.41236 246.1
[M+K]+ 731.34170 248.0
[M+H-H2O]+ 675.37580 246.2
[M+HCOO]- 737.37674 254.8
[M+CH3COO]- 751.39239 280.4
[M+Na-2H]- 713.35321 246.7
[M]+ 692.37799 254.7
[M]- 692.37909 254.7
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.