CID 500810

(2r)-1-[[(2s,4r)-1-[(2s)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H49N5O7
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)C5=CC=CC=C5)NC(=O)N(C)C(C)(C)C
InChI
InChI=1S/C39H49N5O7/c1-10-24-21-39(24,35(47)48)42-33(45)30-19-26(22-44(30)34(46)32(37(2,3)4)41-36(49)43(8)38(5,6)7)51-31-20-28(23-14-12-11-13-15-23)40-29-18-25(50-9)16-17-27(29)31/h10-18,20,24,26,30,32H,1,19,21-22H2,2-9H3,(H,41,49)(H,42,45)(H,47,48)/t24-,26+,30-,32+,39?/m0/s1
InChIKey
VASKIPPQZROJBO-NXAPKZNWSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.3632 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.370476 253.4
[M+Na]+ 722.352418 252.6
[M-H]- 698.355924 262.7
[M+NH4]+ 717.397023 248.2
[M+K]+ 738.326358 251.6
[M+H-H2O]+ 682.360460 247.4
[M+HCOO]- 744.361401 261.8
[M+CH3COO]- 758.377051 287.0
[M+Na-2H]- 720.337866 250.4
[M]+ 699.36265142 259.7
[M]- 699.36374858 259.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.