CID 500653

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-2-cyclohexylacetyl}(2s,4r)-4-[6-(acetylamino)-2-phenyl(4-quinolyloxy)]pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H49N5O8
SMILES
CC(=O)NC1=CC2=C(C=C1)N=C(C=C2O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O)C6=CC=CC=C6
InChI
InChI=1S/C41H49N5O8/c1-6-27-22-41(27,38(50)51)45-36(48)33-20-29(23-46(33)37(49)35(26-15-11-8-12-16-26)44-39(52)54-40(3,4)5)53-34-21-32(25-13-9-7-10-14-25)43-31-18-17-28(19-30(31)34)42-24(2)47/h6-7,9-10,13-14,17-19,21,26-27,29,33,35H,1,8,11-12,15-16,20,22-23H2,2-5H3,(H,42,47)(H,44,52)(H,45,48)(H,50,51)/t27-,29+,33-,35-,41?/m0/s1
InChIKey
LPCHZFSKFJFPRM-AFDQUIMISA-N
Compound name
(2R)-1-[[(2S,4R)-4-(6-acetamido-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.3581 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.36538 253.1
[M+Na]+ 762.34732 249.0
[M-H]- 738.35082 262.3
[M+NH4]+ 757.39192 244.5
[M+K]+ 778.32126 247.8
[M+H-H2O]+ 722.35536 246.1
[M+HCOO]- 784.35630 258.5
[M+CH3COO]- 798.37195 289.9
[M+Na-2H]- 760.33277 263.9
[M]+ 739.35755 253.3
[M]- 739.35865 253.3
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.