CID 480994

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

Structural Information

Molecular Formula
C39H50ClN7O4
SMILES
CC1=NN(C2=NC=C(C(=C12)Cl)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/C39H50ClN7O4/c1-24-33-34(40)28(20-41-36(33)45(5)44-24)21-46-15-16-47(31(23-46)38(51)43-39(2,3)4)22-29(48)18-27(17-25-11-7-6-8-12-25)37(50)42-35-30-14-10-9-13-26(30)19-32(35)49/h6-14,20,27,29,31-32,35,48-49H,15-19,21-23H2,1-5H3,(H,42,50)(H,43,51)/t27-,29+,31+,32-,35+/m1/s1
InChIKey
ACHQUDJPGNODSX-PSCZUITBSA-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-[(4-chloro-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

715.36127 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.36855 266.3
[M+Na]+ 738.35049 265.8
[M-H]- 714.35399 272.0
[M+NH4]+ 733.39509 261.5
[M+K]+ 754.32443 260.0
[M+H-H2O]+ 698.35853 255.1
[M+HCOO]- 760.35947 264.7
[M+CH3COO]- 774.37512 283.0
[M+Na-2H]- 736.33594 258.2
[M]+ 715.36072 268.2
[M]- 715.36182 268.2
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.