CID 5481986

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

Structural Information

Molecular Formula
C36H46ClN5O4
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=CN=C(C=C5)Cl
InChI
InChI=1S/C36H46ClN5O4/c1-36(2,3)40-35(46)30-23-41(21-25-13-14-32(37)38-20-25)15-16-42(30)22-28(43)18-27(17-24-9-5-4-6-10-24)34(45)39-33-29-12-8-7-11-26(29)19-31(33)44/h4-14,20,27-28,30-31,33,43-44H,15-19,21-23H2,1-3H3,(H,39,45)(H,40,46)/t27-,28+,30+,31-,33+/m1/s1
InChIKey
KEZWGZKGBARAAS-CSPLBRPISA-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-chloropyridin-3-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.32385 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.33113 251.7
[M+Na]+ 670.31307 249.0
[M-H]- 646.31657 256.7
[M+NH4]+ 665.35767 248.7
[M+K]+ 686.28701 243.1
[M+H-H2O]+ 630.32111 240.0
[M+HCOO]- 692.32205 252.0
[M+CH3COO]- 706.33770 269.3
[M+Na-2H]- 668.29852 245.5
[M]+ 647.32330 249.4
[M]- 647.32440 249.4
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.