CID 5495860

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

Structural Information

Molecular Formula
C40H49N5O5
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=CC=C(O5)C6=CC=NC=C6
InChI
InChI=1S/C40H49N5O5/c1-40(2,3)43-39(49)34-26-44(25-32-13-14-36(50-32)28-15-17-41-18-16-28)19-20-45(34)24-31(46)22-30(21-27-9-5-4-6-10-27)38(48)42-37-33-12-8-7-11-29(33)23-35(37)47/h4-18,30-31,34-35,37,46-47H,19-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,34+,35-,37+/m1/s1
InChIKey
QBOTWDOSFYJQKY-FJQZWVSKSA-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-[(5-pyridin-4-ylfuran-2-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

679.37335 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.38063 254.8
[M+Na]+ 702.36257 249.9
[M-H]- 678.36607 264.0
[M+NH4]+ 697.40717 249.3
[M+K]+ 718.33651 246.8
[M+H-H2O]+ 662.37061 243.3
[M+HCOO]- 724.37155 259.3
[M+CH3COO]- 738.38720 275.6
[M+Na-2H]- 700.34802 247.2
[M]+ 679.37280 251.3
[M]- 679.37390 251.3
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.