CID 500723

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

Structural Information

Molecular Formula
C36H44N4O8S
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=CS5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H44N4O8S/c1-9-20-18-36(20,32(43)44)39-30(41)26-16-22(19-40(26)31(42)29(34(2,3)4)38-33(45)48-35(5,6)7)47-27-17-25(28-11-10-14-49-28)37-24-15-21(46-8)12-13-23(24)27/h9-15,17,20,22,26,29H,1,16,18-19H2,2-8H3,(H,38,45)(H,39,41)(H,43,44)/t20-,22+,26-,29+,36?/m0/s1
InChIKey
VDJIFOUDNUZLLJ-DYDVDCSYSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-thiophen-2-ylquinolin-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

692.28796 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.29524 248.2
[M+Na]+ 715.27718 248.9
[M-H]- 691.28068 257.1
[M+NH4]+ 710.32178 245.4
[M+K]+ 731.25112 247.1
[M+H-H2O]+ 675.28522 245.1
[M+HCOO]- 737.28616 253.9
[M+CH3COO]- 751.30181 275.3
[M+Na-2H]- 713.26263 245.8
[M]+ 692.28741 259.1
[M]- 692.28851 259.1
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.