CID 42625715

Chembl509152

Structural Information

Molecular Formula
C49H62N8O6
SMILES
CC(C)(C)[C@@H](C(=O)N[C@H](CC1=CC=C(C=C1)C2=CC=CC=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)N4CCN(C4=O)CC5=NC6=CC=CC=C6N5C)O)NC(=O)OC
InChI
InChI=1S/C49H62N8O6/c1-48(2,3)42(54-46(61)63-8)44(59)51-35(28-33-21-23-34(24-22-33)36-18-14-15-25-50-36)30-40(58)38(29-32-16-10-9-11-17-32)53-45(60)43(49(4,5)6)57-27-26-56(47(57)62)31-41-52-37-19-12-13-20-39(37)55(41)7/h9-25,35,38,40,42-43,58H,26-31H2,1-8H3,(H,51,59)(H,53,60)(H,54,61)/t35-,38+,40+,42-,43-/m1/s1
InChIKey
WWMKDEAILOAEKA-GHWCJZIASA-N
Compound name
methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

858.47925 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.48653 265.4
[M+Na]+ 881.46847 274.2
[M-H]- 857.47197 265.9
[M+NH4]+ 876.51307 269.3
[M+K]+ 897.44241 261.7
[M+H-H2O]+ 841.47651 241.0
[M+HCOO]- 903.47745 270.0
[M+CH3COO]- 917.49310 310.0
[M+Na-2H]- 879.45392 277.4
[M]+ 858.47870 304.9
[M]- 858.47980 304.9
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.