AE0

ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate

Created:2018-10-30
Last modified:  2019-09-11

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count0
Bond Count76
Aromatic Bond Count12
2D diagram of AE0
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Chemical Component Summary

Nameethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate
Systematic Name (OpenEye OEToolkits)ethyl 2-[2-butyl-6-oxidanylidene-1-[[4-[2-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-yl-pyrimidin-5-yl]ethanoate
FormulaC30 H34 N4 O5
Molecular Weight530.615
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(CC=1C(N(C(CCCC)=NC=1C(C)C)Cc2ccc(cc2)c3ccccc3C4=NOC(N4)=O)=O)(=O)OCC
SMILESCACTVS3.385CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C
SMILESOpenEye OEToolkits2.0.6CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)CC(=O)OCC)C(C)C
Canonical SMILESCACTVS3.385 CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)CC(=O)OCC)C(C)C
InChIInChI1.03 InChI=1S/C30H34N4O5/c1-5-7-12-25-31-27(19(3)4)24(17-26(35)38-6-2)29(36)34(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)28-32-30(37)39-33-28/h8-11,13-16,19H,5-7,12,17-18H2,1-4H3,(H,32,33,37)
InChIKeyInChI1.03 AGTBDYUKVYUOHD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137527725