CID 5495864

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-(1,1-dimethylpropyl)-4-(3-pyridylmethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C37H49N5O4
SMILES
CCC(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=CN=CC=C5
InChI
InChI=1S/C37H49N5O4/c1-4-37(2,3)40-36(46)32-25-41(23-27-13-10-16-38-22-27)17-18-42(32)24-30(43)20-29(19-26-11-6-5-7-12-26)35(45)39-34-31-15-9-8-14-28(31)21-33(34)44/h5-16,22,29-30,32-34,43-44H,4,17-21,23-25H2,1-3H3,(H,39,45)(H,40,46)/t29-,30+,32+,33-,34+/m1/s1
InChIKey
YFXSDBFBEBURSU-PPJSLLJVSA-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-(2-methylbutan-2-yl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.3785 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.38578 248.1
[M+Na]+ 650.36772 243.0
[M-H]- 626.37122 252.3
[M+NH4]+ 645.41232 244.3
[M+K]+ 666.34166 237.9
[M+H-H2O]+ 610.37576 235.6
[M+HCOO]- 672.37670 252.2
[M+CH3COO]- 686.39235 268.2
[M+Na-2H]- 648.35317 242.4
[M]+ 627.37795 242.8
[M]- 627.37905 242.8
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.