CID 465746

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

Structural Information

Molecular Formula
C40H48N4O7S
SMILES
CC(C)[C@H](CC1=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/C40H48N4O7S/c1-26(2)31(21-27-13-8-6-9-14-27)42-35(45)23-34-37(51-34)32(22-28-15-10-7-11-16-28)43-39(47)38(40(3,4)52(5,48)49)44-36(46)25-50-33-18-12-17-29-24-41-20-19-30(29)33/h6-20,24,26,31-32,34,37-38H,21-23,25H2,1-5H3,(H,42,45)(H,43,47)(H,44,46)/t31-,32-,34-,37+,38+/m0/s1
InChIKey
NHGHISJHEOGQAZ-ZKRZALMTSA-N
Compound name
(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methyl-N-[(1S)-1-[(2R,3S)-3-[2-[[(2S)-3-methyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.32434 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.33162 251.1
[M+Na]+ 751.31356 246.8
[M-H]- 727.31706 259.6
[M+NH4]+ 746.35816 240.2
[M+K]+ 767.28750 246.1
[M+H-H2O]+ 711.32160 241.6
[M+HCOO]- 773.32254 257.0
[M+CH3COO]- 787.33819 287.5
[M+Na-2H]- 749.29901 252.4
[M]+ 728.32379 258.6
[M]- 728.32489 258.6
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.