CID 11388837

Chembl504474

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@H](C[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)53-38(29-33-21-23-34(24-22-33)36-18-14-15-25-50-36)40(58)30-35(28-32-16-10-9-11-17-32)51-45(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,51,60)(H,53,59)(H,54,61)/t35-,38-,40-,42+,43+/m0/s1
InChIKey
NQPKDIQMUVSFAL-FIKVVLBDSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-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

10
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

literature stripe

Patent stripe

patents stripe