CID 492006

(2s)-n-[(1s,3s,4s)-1-benzyl-4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C37H48N4O5
SMILES
CC1=CC(=CC(=C1)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C
InChI
InChI=1S/C37H48N4O5/c1-25(2)35(41-17-11-16-38-37(41)45)36(44)39-30(21-28-12-7-5-8-13-28)23-33(42)32(22-29-14-9-6-10-15-29)40-34(43)24-46-31-19-26(3)18-27(4)20-31/h5-10,12-15,18-20,25,30,32-33,35,42H,11,16-17,21-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,32-,33-,35-/m0/s1
InChIKey
UQDGQGDTLGDZPS-GCWKJIDRSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-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

628.3625 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.36978 249.6
[M+Na]+ 651.35172 242.8
[M-H]- 627.35522 253.4
[M+NH4]+ 646.39632 243.7
[M+K]+ 667.32566 239.4
[M+H-H2O]+ 611.35976 236.4
[M+HCOO]- 673.36070 255.2
[M+CH3COO]- 687.37635 270.2
[M+Na-2H]- 649.33717 240.6
[M]+ 628.36195 244.7
[M]- 628.36305 244.7
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.