CID 500651

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

Structural Information

Molecular Formula
C39H47N5O7
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=C(C=C5)N)C6=CC=CC=C6
InChI
InChI=1S/C39H47N5O7/c1-5-25-21-39(25,36(47)48)43-34(45)31-19-27(22-44(31)35(46)33(24-14-10-7-11-15-24)42-37(49)51-38(2,3)4)50-32-20-30(23-12-8-6-9-13-23)41-29-17-16-26(40)18-28(29)32/h5-6,8-9,12-13,16-18,20,24-25,27,31,33H,1,7,10-11,14-15,19,21-22,40H2,2-4H3,(H,42,49)(H,43,45)(H,47,48)/t25-,27+,31-,33-,39?/m0/s1
InChIKey
ZBGKDGQLGFPTSC-LIZWNXJFSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(6-amino-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

697.34753 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.35481 247.0
[M+Na]+ 720.33675 244.2
[M-H]- 696.34025 256.1
[M+NH4]+ 715.38135 240.0
[M+K]+ 736.31069 241.8
[M+H-H2O]+ 680.34479 239.6
[M+HCOO]- 742.34573 253.0
[M+CH3COO]- 756.36138 282.7
[M+Na-2H]- 718.32220 241.8
[M]+ 697.34698 245.5
[M]- 697.34808 245.5
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.