CID 5481985

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

Structural Information

Molecular Formula
C37H49N5O4
SMILES
CC1=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/C37H49N5O4/c1-25-14-15-27(21-38-25)22-41-16-17-42(32(24-41)36(46)40-37(2,3)4)23-30(43)19-29(18-26-10-6-5-7-11-26)35(45)39-34-31-13-9-8-12-28(31)20-33(34)44/h5-15,21,29-30,32-34,43-44H,16-20,22-24H2,1-4H3,(H,39,45)(H,40,46)/t29-,30+,32+,33-,34+/m1/s1
InChIKey
FHGXAASKOJAWKN-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-tert-butyl-4-[(6-methylpyridin-3-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.3785 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.38578 250.3
[M+Na]+ 650.36772 246.2
[M-H]- 626.37122 255.0
[M+NH4]+ 645.41232 246.9
[M+K]+ 666.34166 241.2
[M+H-H2O]+ 610.37576 238.1
[M+HCOO]- 672.37670 254.4
[M+CH3COO]- 686.39235 269.1
[M+Na-2H]- 648.35317 243.8
[M]+ 627.37795 245.4
[M]- 627.37905 245.4
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.