CID 5481988

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

Structural Information

Molecular Formula
C37H49N5O4S
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=C(N=CC=C5)SC
InChI
InChI=1S/C37H49N5O4S/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/t28-,29+,31+,32-,33+/m1/s1
InChIKey
SUVMGYUHKSTITP-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-[(2-methylsulfanylpyridin-3-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.3505 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.35778 252.6
[M+Na]+ 682.33972 248.8
[M-H]- 658.34322 256.9
[M+NH4]+ 677.38432 248.8
[M+K]+ 698.31366 243.3
[M+H-H2O]+ 642.34776 242.0
[M+HCOO]- 704.34870 252.6
[M+CH3COO]- 718.36435 271.9
[M+Na-2H]- 680.32517 246.6
[M]+ 659.34995 250.6
[M]- 659.35105 250.6
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.