CID 465747

(2r)-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methyl-n-[(1s)-1-[(2r,3s)-3-[2-[[(1r)-2-methyl-1-phenyl-propyl]amino]-2-oxo-ethyl]oxiran-2-yl]-2-phenyl-ethyl]-3-methylsulfonyl-butanamide

Structural Information

Molecular Formula
C39H46N4O7S
SMILES
CC(C)[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COC4=CC=CC5=C4C=CN=C5
InChI
InChI=1S/C39H46N4O7S/c1-25(2)35(27-15-10-7-11-16-27)42-33(44)22-32-36(50-32)30(21-26-13-8-6-9-14-26)41-38(46)37(39(3,4)51(5,47)48)43-34(45)24-49-31-18-12-17-28-23-40-20-19-29(28)31/h6-20,23,25,30,32,35-37H,21-22,24H2,1-5H3,(H,41,46)(H,42,44)(H,43,45)/t30-,32-,35+,36+,37+/m0/s1
InChIKey
IBVOEEYHZFDRNG-VKADWFDASA-N
Compound name
(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methyl-N-[(1S)-1-[(2R,3S)-3-[2-[[(1R)-2-methyl-1-phenylpropyl]amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.3087 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.31598 247.6
[M+Na]+ 737.29792 243.8
[M-H]- 713.30142 256.4
[M+NH4]+ 732.34252 237.3
[M+K]+ 753.27186 243.2
[M+H-H2O]+ 697.30596 238.3
[M+HCOO]- 759.30690 253.8
[M+CH3COO]- 773.32255 285.0
[M+Na-2H]- 735.28337 249.3
[M]+ 714.30815 254.9
[M]- 714.30925 254.9
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.