CID 5481994

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

Structural Information

Molecular Formula
C39H51N7O4
SMILES
CC1=NN(C2=C1C=C(C=N2)CN3CCN([C@@H](C3)C(=O)NC(C)(C)C)C[C@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O)C
InChI
InChI=1S/C39H51N7O4/c1-25-32-18-27(21-40-36(32)44(5)43-25)22-45-15-16-46(33(24-45)38(50)42-39(2,3)4)23-30(47)19-29(17-26-11-7-6-8-12-26)37(49)41-35-31-14-10-9-13-28(31)20-34(35)48/h6-14,18,21,29-30,33-35,47-48H,15-17,19-20,22-24H2,1-5H3,(H,41,49)(H,42,50)/t29-,30+,33+,34-,35+/m1/s1
InChIKey
JZVBSCXBZJRRCG-CQOVWVSHSA-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-[(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.40027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.40755 259.4
[M+Na]+ 704.38949 257.3
[M-H]- 680.39299 264.8
[M+NH4]+ 699.43409 254.6
[M+K]+ 720.36343 252.1
[M+H-H2O]+ 664.39753 247.9
[M+HCOO]- 726.39847 262.1
[M+CH3COO]- 740.41412 278.9
[M+Na-2H]- 702.37494 252.2
[M]+ 681.39972 258.2
[M]- 681.40082 258.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.