CID 471430

Chembl263179

Structural Information

Molecular Formula
C36H53N7O5S2
SMILES
CC(C)C1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CN=CS4)O
InChI
InChI=1S/C36H53N7O5S2/c1-23(2)31(40-35(47)48-20-26-21-49-34(38-26)24(3)4)33(46)39-28(15-25-11-9-8-10-12-25)30(44)19-43-14-13-42(17-27-16-37-22-50-27)18-29(43)32(45)41-36(5,6)7/h8-12,16,21-24,28-31,44H,13-15,17-20H2,1-7H3,(H,39,46)(H,40,47)(H,41,45)/t28-,29-,30+,31-/m0/s1
InChIKey
SJOJFTCKJRUNRE-MBEDZMRZSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-thiazol-5-ylmethyl)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

0
Patents

727.355 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.36228 257.6
[M+Na]+ 750.34422 251.7
[M-H]- 726.34772 262.6
[M+NH4]+ 745.38882 252.0
[M+K]+ 766.31816 249.9
[M+H-H2O]+ 710.35226 249.9
[M+HCOO]- 772.35320 255.8
[M+CH3COO]- 786.36885 282.2
[M+Na-2H]- 748.32967 250.8
[M]+ 727.35445 260.9
[M]- 727.35555 260.9
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

No patent data available for this compound.