CID 500666

(2r)-1-({1-[(2s)-2-({4-[(tert-butyl)oxycarbonyl]phenyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-(2-acetyl(5-1,2,3,4-tetrahydroisoquinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H50N4O8
SMILES
CC(=O)N1CCC2=C(C1)C=CC=C2O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC4=CC=C(C=C4)C(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C39H50N4O8/c1-9-26-20-39(26,36(48)49)41-33(45)30-19-28(50-31-12-10-11-25-21-42(23(2)44)18-17-29(25)31)22-43(30)34(46)32(37(3,4)5)40-27-15-13-24(14-16-27)35(47)51-38(6,7)8/h9-16,26,28,30,32,40H,1,17-22H2,2-8H3,(H,41,45)(H,48,49)/t26-,28+,30-,32+,39?/m0/s1
InChIKey
ZDOGLWNXECRNPW-UUQVGSEVSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.36285 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.37013 251.8
[M+Na]+ 725.35207 249.7
[M-H]- 701.35557 258.9
[M+NH4]+ 720.39667 245.8
[M+K]+ 741.32601 248.5
[M+H-H2O]+ 685.36011 246.7
[M+HCOO]- 747.36105 255.3
[M+CH3COO]- 761.37670 282.7
[M+Na-2H]- 723.33752 246.6
[M]+ 702.36230 255.3
[M]- 702.36340 255.3
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.