CID 11498632

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-n5-(2-benzyloxyphenyl)-n3-[(1r)-1-(1-naphthyl)ethyl]pyrazole-3,5-dicarboxamide

Structural Information

Molecular Formula
C45H45N5O5
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)C3=NN(C(=C3)C(=O)NC4=CC=CC=C4OCC5=CC=CC=C5)CC(=O)N[C@H]6CCCC[C@@H]6OCC7=CC=CC=C7
InChI
InChI=1S/C45H45N5O5/c1-31(35-22-14-20-34-19-8-9-21-36(34)35)46-44(52)39-27-40(45(53)48-38-24-11-13-26-42(38)55-30-33-17-6-3-7-18-33)50(49-39)28-43(51)47-37-23-10-12-25-41(37)54-29-32-15-4-2-5-16-32/h2-9,11,13-22,24,26-27,31,37,41H,10,12,23,25,28-30H2,1H3,(H,46,52)(H,47,51)(H,48,53)/t31-,37+,41+/m1/s1
InChIKey
ZKJIUPDKHUMUJI-HMVPMKSHSA-N
Compound name
3-N-[(1R)-1-naphthalen-1-ylethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-(2-phenylmethoxyphenyl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.34204 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.34932 262.0
[M+Na]+ 758.33126 257.1
[M-H]- 734.33476 275.3
[M+NH4]+ 753.37586 254.4
[M+K]+ 774.30520 252.4
[M+H-H2O]+ 718.33930 245.5
[M+HCOO]- 780.34024 274.3
[M+CH3COO]- 794.35589 262.0
[M+Na-2H]- 756.31671 258.9
[M]+ 735.34149 259.4
[M]- 735.34259 259.4
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.