CID 5495865

(2s)-n-tert-butyl-1-[(2s,4s)-2-hydroxy-4-[[(1s,2r)-2-hydroxyindan-1-yl]carbamoyl]-5-phenyl-hexyl]-4-(3-pyridylmethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C37H49N5O4
SMILES
CC(C1=CC=CC=C1)[C@H](C[C@@H](CN2CCN(C[C@H]2C(=O)NC(C)(C)C)CC3=CN=CC=C3)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C37H49N5O4/c1-25(27-12-6-5-7-13-27)31(35(45)39-34-30-15-9-8-14-28(30)19-33(34)44)20-29(43)23-42-18-17-41(22-26-11-10-16-38-21-26)24-32(42)36(46)40-37(2,3)4/h5-16,21,25,29,31-34,43-44H,17-20,22-24H2,1-4H3,(H,39,45)(H,40,46)/t25?,29-,31-,32-,33+,34-/m0/s1
InChIKey
AITMPVIQUIXEST-MUPJWEGUSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,4S)-2-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-5-phenylhexyl]-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.38578 247.4
[M+Na]+ 650.36772 242.2
[M-H]- 626.37122 251.9
[M+NH4]+ 645.41232 243.7
[M+K]+ 666.34166 237.9
[M+H-H2O]+ 610.37576 235.5
[M+HCOO]- 672.37670 250.7
[M+CH3COO]- 686.39235 268.6
[M+Na-2H]- 648.35317 240.9
[M]+ 627.37795 241.7
[M]- 627.37905 241.7
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.