CID 16073577

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-2-[3-[[2-(methoxymethyl)thiazol-4-yl]methyl]-2,4-dioxo-imidazolidin-1-yl]hexanamide

Structural Information

Molecular Formula
C36H49N5O8S2
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)N3CC(=O)N(C3=O)CC4=CSC(=N4)COC
InChI
InChI=1S/C36H49N5O8S2/c1-6-7-13-31(40-22-34(43)41(36(40)45)20-27-24-50-33(37-27)23-48-4)35(44)38-30(18-26-11-9-8-10-12-26)32(42)21-39(19-25(2)3)51(46,47)29-16-14-28(49-5)15-17-29/h8-12,14-17,24-25,30-32,42H,6-7,13,18-23H2,1-5H3,(H,38,44)/t30-,31-,32+/m0/s1
InChIKey
WEIGMKXFNVEKEO-OWHBQTKESA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

743.30225 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.30953 266.5
[M+Na]+ 766.29147 262.6
[M-H]- 742.29497 273.7
[M+NH4]+ 761.33607 261.8
[M+K]+ 782.26541 261.1
[M+H-H2O]+ 726.29951 258.3
[M+HCOO]- 788.30045 268.4
[M+CH3COO]- 802.31610 285.0
[M+Na-2H]- 764.27692 259.3
[M]+ 743.30170 275.7
[M]- 743.30280 275.7
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.