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]+ 696.38678 247.4
[M+Na]+ 718.36872 240.9
[M-H]- 694.37222 258.5
[M+NH4]+ 713.41332 240.4
[M+K]+ 734.34266 236.3
[M+H-H2O]+ 678.37676 231.8
[M+HCOO]- 740.37770 258.6
[M+CH3COO]- 754.39335 278.7
[M+Na-2H]- 716.35417 241.3
[M]+ 695.37895 243.2
[M]- 695.38005 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.