CID 471493

Chembl81066

Structural Information

Molecular Formula
C36H50N6O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(C[C@H]2C(=O)NC(C)(C)C)CC3=CC=CC=C3)O)NC(=O)OCC4=CN=CS4
InChI
InChI=1S/C36H50N6O5S/c1-25(2)32(39-35(46)47-23-28-19-37-24-48-28)34(45)38-29(18-26-12-8-6-9-13-26)31(43)22-42-17-16-41(20-27-14-10-7-11-15-27)21-30(42)33(44)40-36(3,4)5/h6-15,19,24-25,29-32,43H,16-18,20-23H2,1-5H3,(H,38,45)(H,39,46)(H,40,44)/t29-,30-,31+,32-/m0/s1
InChIKey
PSFHAHCNWBNLER-IHZBLBIESA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

678.3563 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.36358 252.5
[M+Na]+ 701.34552 245.2
[M-H]- 677.34902 257.2
[M+NH4]+ 696.39012 246.8
[M+K]+ 717.31946 243.1
[M+H-H2O]+ 661.35356 241.6
[M+HCOO]- 723.35450 254.9
[M+CH3COO]- 737.37015 276.5
[M+Na-2H]- 699.33097 246.5
[M]+ 678.35575 251.6
[M]- 678.35685 251.6
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