CID 5495859

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

Structural Information

Molecular Formula
C42H53N5O5
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)C(C)(C)C5=CC=C(O5)C6=CC=NC=C6
InChI
InChI=1S/C42H53N5O5/c1-41(2,3)45-40(51)34-27-47(42(4,5)37-16-15-36(52-37)29-17-19-43-20-18-29)22-21-46(34)26-32(48)24-31(23-28-11-7-6-8-12-28)39(50)44-38-33-14-10-9-13-30(33)25-35(38)49/h6-20,31-32,34-35,38,48-49H,21-27H2,1-5H3,(H,44,50)(H,45,51)/t31-,32+,34+,35-,38+/m1/s1
InChIKey
KVUHGWUFONXVHS-OZKVGPBVSA-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-(5-pyridin-4-ylfuran-2-yl)propan-2-yl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

707.40466 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.41194 260.3
[M+Na]+ 730.39388 254.6
[M-H]- 706.39738 269.4
[M+NH4]+ 725.43848 253.7
[M+K]+ 746.36782 252.4
[M+H-H2O]+ 690.40192 249.5
[M+HCOO]- 752.40286 262.5
[M+CH3COO]- 766.41851 281.4
[M+Na-2H]- 728.37933 253.9
[M]+ 707.40411 256.9
[M]- 707.40521 256.9
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.