CID 16074230

1h-pyrazole-3,5-dicarboxamide, 1-[2-[methyl[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]-2-oxoethyl]-n3-(2-phenylethyl)-n5-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-

Structural Information

Molecular Formula
C42H51N5O5
SMILES
CN([C@H]1CCCC[C@@H]1OCC2=CC=CC=C2)C(=O)CN3C(=CC(=N3)C(=O)NCCC4=CC=CC=C4)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C42H51N5O5/c1-46(36-22-12-14-24-39(36)52-30-33-19-9-4-10-20-33)40(48)28-47-37(27-35(45-47)41(49)43-26-25-31-15-5-2-6-16-31)42(50)44-34-21-11-13-23-38(34)51-29-32-17-7-3-8-18-32/h2-10,15-20,27,34,36,38-39H,11-14,21-26,28-30H2,1H3,(H,43,49)(H,44,50)/t34-,36-,38-,39-/m0/s1
InChIKey
BHXOKGFAEASKPY-WRRUAUICSA-N
Compound name
1-[2-[methyl-[(1S,2S)-2-phenylmethoxycyclohexyl]amino]-2-oxoethyl]-3-N-(2-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.38904 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.39632 259.3
[M+Na]+ 728.37826 250.9
[M-H]- 704.38176 271.6
[M+NH4]+ 723.42286 252.5
[M+K]+ 744.35220 247.4
[M+H-H2O]+ 688.38630 242.9
[M+HCOO]- 750.38724 269.7
[M+CH3COO]- 764.40289 285.6
[M+Na-2H]- 726.36371 251.7
[M]+ 705.38849 253.4
[M]- 705.38959 253.4
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.