CID 500706

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-{2-[(methylphenylamino)methyl](4-quinolyloxy)}pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic 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=CC=CC=C43)CN(C)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H49N5O7/c1-9-24-21-39(24,35(47)48)42-33(45)30-20-27(23-44(30)34(46)32(37(2,3)4)41-36(49)51-38(5,6)7)50-31-19-25(40-29-18-14-13-17-28(29)31)22-43(8)26-15-11-10-12-16-26/h9-19,24,27,30,32H,1,20-23H2,2-8H3,(H,41,49)(H,42,45)(H,47,48)/t24-,27+,30-,32+,39?/m0/s1
InChIKey
GQNCZQLLEWLTAQ-QWTRJUFZSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-[(N-methylanilino)methyl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.3632 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.370476 253.0
[M+Na]+ 722.352418 251.4
[M-H]- 698.355924 261.9
[M+NH4]+ 717.397023 247.5
[M+K]+ 738.326358 250.5
[M+H-H2O]+ 682.360460 246.6
[M+HCOO]- 744.361401 261.6
[M+CH3COO]- 758.377051 285.6
[M+Na-2H]- 720.337866 250.6
[M]+ 699.36265142 258.9
[M]- 699.36374858 258.9
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.