CID 16074200

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

Structural Information

Molecular Formula
C37H47N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)NCC5CC5)OCC6=CC=CC=C6
InChI
InChI=1S/C37H47N5O5/c43-35(39-29-15-7-9-17-33(29)46-24-27-11-3-1-4-12-27)23-42-32(21-31(41-42)36(44)38-22-26-19-20-26)37(45)40-30-16-8-10-18-34(30)47-25-28-13-5-2-6-14-28/h1-6,11-14,21,26,29-30,33-34H,7-10,15-20,22-25H2,(H,38,44)(H,39,43)(H,40,45)/t29?,30-,33-,34-/m0/s1
InChIKey
SAPVYQRKTCEHGU-MXVDRPPCSA-N
Compound name
3-N-(cyclopropylmethyl)-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

641.3577 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.36498 235.0
[M+Na]+ 664.34692 230.6
[M-H]- 640.35042 246.8
[M+NH4]+ 659.39152 227.6
[M+K]+ 680.32086 225.5
[M+H-H2O]+ 624.35496 223.2
[M+HCOO]- 686.35590 247.5
[M+CH3COO]- 700.37155 271.3
[M+Na-2H]- 662.33237 229.5
[M]+ 641.35715 231.1
[M]- 641.35825 231.1
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.