CID 500661

(2r)-1-({1-[(2s)-2-({4-[(tert-butyl)oxycarbonyl]phenyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-cyclopropylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C45H52N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C3CC3)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC7=CC=C(C=C7)C(=O)OC(C)(C)C
InChI
InChI=1S/C45H52N4O8/c1-43(2,3)38(46-29-17-15-28(16-18-29)41(52)57-44(4,5)6)40(51)49-25-31(22-36(49)39(50)48-45(42(53)54)24-33(45)26-13-14-26)56-37-23-34(27-11-9-8-10-12-27)47-35-21-30(55-7)19-20-32(35)37/h8-12,15-21,23,26,31,33,36,38,46H,13-14,22,24-25H2,1-7H3,(H,48,50)(H,53,54)/t31-,33-,36+,38-,45?/m1/s1
InChIKey
LVAJYBQARUNWPS-NYJAKBMASA-N
Compound name
(2R)-2-cyclopropyl-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.37854 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.38582 249.3
[M+Na]+ 799.36776 246.4
[M-H]- 775.37126 259.7
[M+NH4]+ 794.41236 236.6
[M+K]+ 815.34170 246.3
[M+H-H2O]+ 759.37580 245.3
[M+HCOO]- 821.37674 254.3
[M+CH3COO]- 835.39239 288.7
[M+Na-2H]- 797.35321 245.2
[M]+ 776.37799 256.0
[M]- 776.37909 256.0
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.