CID 5481984

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-[(6-ethoxy-3-pyridyl)methyl]piperazine-2-carboxamide

Structural Information

Molecular Formula
C38H51N5O5
SMILES
CCOC1=NC=C(C=C1)CN2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C38H51N5O5/c1-5-48-34-16-15-27(22-39-34)23-42-17-18-43(32(25-42)37(47)41-38(2,3)4)24-30(44)20-29(19-26-11-7-6-8-12-26)36(46)40-35-31-14-10-9-13-28(31)21-33(35)45/h6-16,22,29-30,32-33,35,44-45H,5,17-21,23-25H2,1-4H3,(H,40,46)(H,41,47)/t29-,30+,32+,33-,35+/m1/s1
InChIKey
OMVIYEGFPJBUMA-DJJJNLSMSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-ethoxypyridin-3-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

657.38904 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.39632 255.4
[M+Na]+ 680.37826 250.5
[M-H]- 656.38176 259.9
[M+NH4]+ 675.42286 250.6
[M+K]+ 696.35220 246.4
[M+H-H2O]+ 640.38630 243.0
[M+HCOO]- 702.38724 259.3
[M+CH3COO]- 716.40289 274.0
[M+Na-2H]- 678.36371 249.0
[M]+ 657.38849 252.2
[M]- 657.38959 252.2
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.