CID 5479510

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

Structural Information

Molecular Formula
C36H47N5O4
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC=NC=C5
InChI
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-13-15-37-16-14-26)17-18-41(31)23-29(42)20-28(19-25-9-5-4-6-10-25)34(44)38-33-30-12-8-7-11-27(30)21-32(33)43/h4-16,28-29,31-33,42-43H,17-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
InChIKey
HFEQKONSPKYSGC-PXQQMZJSSA-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-(pyridin-4-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.3628 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.37008 244.7
[M+Na]+ 636.35202 240.3
[M-H]- 612.35552 249.3
[M+NH4]+ 631.39662 241.6
[M+K]+ 652.32596 235.2
[M+H-H2O]+ 596.36006 232.4
[M+HCOO]- 658.36100 249.2
[M+CH3COO]- 672.37665 264.9
[M+Na-2H]- 634.33747 239.5
[M]+ 613.36225 239.1
[M]- 613.36335 239.1
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.