CID 16073546

(2s)-n-[(1s,2r)-3-[benzenesulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C29H42N4O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CCCNC2=O)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C29H42N4O5S/c1-21(2)19-32(39(37,38)24-14-9-6-10-15-24)20-26(34)25(18-23-12-7-5-8-13-23)31-28(35)27(22(3)4)33-17-11-16-30-29(33)36/h5-10,12-15,21-22,25-27,34H,11,16-20H2,1-4H3,(H,30,36)(H,31,35)/t25-,26+,27-/m0/s1
InChIKey
HEPXLEDBWCCCJN-VJGNERBWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.2876 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.29488 227.0
[M+Na]+ 581.27682 222.0
[M-H]- 557.28032 229.4
[M+NH4]+ 576.32142 225.7
[M+K]+ 597.25076 219.5
[M+H-H2O]+ 541.28486 216.7
[M+HCOO]- 603.28580 229.6
[M+CH3COO]- 617.30145 254.4
[M+Na-2H]- 579.26227 222.0
[M]+ 558.28705 224.6
[M]- 558.28815 224.6
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

No patent data available for this compound.