CID 16074201

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

Structural Information

Molecular Formula
C43H53N5O5
SMILES
CC(CCC1=CC=CC=C1)NC(=O)C2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)NC5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C43H53N5O5/c1-31(25-26-32-15-5-2-6-16-32)44-42(50)37-27-38(43(51)46-36-22-12-14-24-40(36)53-30-34-19-9-4-10-20-34)48(47-37)28-41(49)45-35-21-11-13-23-39(35)52-29-33-17-7-3-8-18-33/h2-10,15-20,27,31,35-36,39-40H,11-14,21-26,28-30H2,1H3,(H,44,50)(H,45,49)(H,46,51)/t31?,35?,36-,39-,40-/m0/s1
InChIKey
DKIKVSKXRXRSMS-XXPJPJJKSA-N
Compound name
1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(4-phenylbutan-2-yl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.40466 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.41194 260.8
[M+Na]+ 742.39388 251.6
[M-H]- 718.39738 271.8
[M+NH4]+ 737.43848 252.9
[M+K]+ 758.36782 247.4
[M+H-H2O]+ 702.40192 244.8
[M+HCOO]- 764.40286 269.6
[M+CH3COO]- 778.41851 286.5
[M+Na-2H]- 740.37933 252.9
[M]+ 719.40411 253.7
[M]- 719.40521 253.7
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.