CID 16073550

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

Structural Information

Molecular Formula
C29H41ClN4O5S
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=C(C=C3)Cl
InChI
InChI=1S/C29H41ClN4O5S/c1-20(2)18-33(40(38,39)24-13-11-23(30)12-14-24)19-26(35)25(17-22-9-6-5-7-10-22)32-28(36)27(21(3)4)34-16-8-15-31-29(34)37/h5-7,9-14,20-21,25-27,35H,8,15-19H2,1-4H3,(H,31,37)(H,32,36)/t25-,26+,27-/m0/s1
InChIKey
FCUCXEKJJAUZRV-VJGNERBWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-(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

592.2486 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.25588 229.8
[M+Na]+ 615.23782 226.4
[M-H]- 591.24132 232.9
[M+NH4]+ 610.28242 228.6
[M+K]+ 631.21176 222.8
[M+H-H2O]+ 575.24586 220.8
[M+HCOO]- 637.24680 228.3
[M+CH3COO]- 651.26245 258.9
[M+Na-2H]- 613.22327 224.2
[M]+ 592.24805 230.6
[M]- 592.24915 230.6
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.