CID 444756

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-{[(1s,2r,5s)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-n-(2-methyl-2-propanyl)-2-piperazineca rboxamide

Structural Information

Molecular Formula
C37H55ClN8O5
SMILES
C[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)C4=CN=C(C(=N4)Cl)N5CCN(CC5)C)O)O
InChI
InChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1
InChIKey
SQZXWXXIPWXBCL-CYTJBAGBSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino]-5-oxopentyl]-N-tert-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

726.3984 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.40568 262.3
[M+Na]+ 749.38762 256.7
[M-H]- 725.39112 265.8
[M+NH4]+ 744.43222 251.2
[M+K]+ 765.36156 252.3
[M+H-H2O]+ 709.39566 249.4
[M+HCOO]- 771.39660 254.2
[M+CH3COO]- 785.41225 284.0
[M+Na-2H]- 747.37307 251.3
[M]+ 726.39785 256.2
[M]- 726.39895 256.2
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

patents stripe