CID 16073553

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-2-(2,4-dioxohexahydropyrimidin-1-yl)-3-methyl-butanamide

Structural Information

Molecular Formula
C30H42N4O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CCC(=O)NC2=O)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C30H42N4O7S/c1-20(2)18-33(42(39,40)24-13-11-23(41-5)12-14-24)19-26(35)25(17-22-9-7-6-8-10-22)31-29(37)28(21(3)4)34-16-15-27(36)32-30(34)38/h6-14,20-21,25-26,28,35H,15-19H2,1-5H3,(H,31,37)(H,32,36,38)/t25-,26+,28-/m0/s1
InChIKey
WRILNTKGCNOTBQ-REUBFRLUSA-N
Compound name
(2S)-2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.2774 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.28468 235.0
[M+Na]+ 625.26662 230.7
[M-H]- 601.27012 237.8
[M+NH4]+ 620.31122 232.0
[M+K]+ 641.24056 229.5
[M+H-H2O]+ 585.27466 224.8
[M+HCOO]- 647.27560 237.7
[M+CH3COO]- 661.29125 263.8
[M+Na-2H]- 623.25207 229.2
[M]+ 602.27685 235.8
[M]- 602.27795 235.8
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.