CID 16074284

1h-pyrazole-3,5-dicarboxamide, n3-[3-(1h-imidazol-1-yl)propyl]-1-[2-oxo-2-[[(2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-n5-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-

Structural Information

Molecular Formula
C39H49N7O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)NCCCN5C=CN=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H49N7O5/c47-37(42-31-16-7-9-18-35(31)50-26-29-12-3-1-4-13-29)25-46-34(24-33(44-46)38(48)41-20-11-22-45-23-21-40-28-45)39(49)43-32-17-8-10-19-36(32)51-27-30-14-5-2-6-15-30/h1-6,12-15,21,23-24,28,31-32,35-36H,7-11,16-20,22,25-27H2,(H,41,48)(H,42,47)(H,43,49)/t31?,32-,35-,36-/m0/s1
InChIKey
CRNJDSRHWANTQO-KPMNLTOXSA-N
Compound name
3-N-(3-imidazol-1-ylpropyl)-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.3795 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.386776 247.4
[M+Na]+ 718.368718 240.9
[M-H]- 694.372224 258.5
[M+NH4]+ 713.413323 240.4
[M+K]+ 734.342658 236.3
[M+H-H2O]+ 678.376760 231.8
[M+HCOO]- 740.377701 258.6
[M+CH3COO]- 754.393351 278.7
[M+Na-2H]- 716.354166 241.3
[M]+ 695.37895142 243.2
[M]- 695.38004858 243.2
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.