CID 492007

(2s)-n-[(1s,3s,4s)-1-benzyl-4-[[2-(2,6-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C37H48N4O4S
SMILES
CC1=C(C(=CC=C1)C)SCC(=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
InChI
InChI=1S/C37H48N4O4S/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
InChIKey
GRVWAFLQYXASMX-SUGCFTRWSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenyl)sulfanylacetyl]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

644.3396 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.34688 249.7
[M+Na]+ 667.32882 243.1
[M-H]- 643.33232 253.0
[M+NH4]+ 662.37342 244.0
[M+K]+ 683.30276 237.9
[M+H-H2O]+ 627.33686 237.8
[M+HCOO]- 689.33780 250.5
[M+CH3COO]- 703.35345 270.8
[M+Na-2H]- 665.31427 240.8
[M]+ 644.33905 246.0
[M]- 644.34015 246.0
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.