CID 5271292

N-(tert-butylcarbamoyl)-3-methyl-l-valyl-(4r)-n-[(1r,2s)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-l-prolinamide

Structural Information

Molecular Formula
C38H47N5O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)NC(C)(C)C
InChI
InChI=1S/C38H47N5O7/c1-9-23-20-38(23,34(46)47)41-32(44)29-18-25(21-43(29)33(45)31(36(2,3)4)40-35(48)42-37(5,6)7)50-30-19-27(22-13-11-10-12-14-22)39-28-17-24(49-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,41,44)(H,46,47)(H2,40,42,48)/t23-,25-,29+,31-,38-/m1/s1
InChIKey
YRUPMLSBJQBAAC-LSSONSMQSA-N
Compound name
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

685.34753 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.35481 250.6
[M+Na]+ 708.33675 250.2
[M-H]- 684.34025 258.8
[M+NH4]+ 703.38135 245.4
[M+K]+ 724.31069 248.1
[M+H-H2O]+ 668.34479 244.6
[M+HCOO]- 730.34573 258.9
[M+CH3COO]- 744.36138 282.1
[M+Na-2H]- 706.32220 248.5
[M]+ 685.34698 255.5
[M]- 685.34808 255.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.