BDQ

1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea

Created: 2010-01-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count62
Aromatic Bond Count12
2D diagram of BDQ
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Chemical Component Summary

Name1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
Systematic Name (OpenEye OEToolkits)1-(4-cyanophenyl)-3-[[4-[[(4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxo-imidazolidin-1-yl]methyl]phenyl]methyl]urea
FormulaC24 H28 N6 O2
Molecular Weight432.518
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.352CC(C)C[C]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O
SMILESOpenEye OEToolkits1.7.0CC(C)CC1(C(=O)N(C(=N)N1)Cc2ccc(cc2)CNC(=O)Nc3ccc(cc3)C#N)C
Canonical SMILESCACTVS3.352 CC(C)C[C@@]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O
Canonical SMILESOpenEye OEToolkits1.7.0 [H]/N=C\1/N[C@](C(=O)N1Cc2ccc(cc2)CNC(=O)Nc3ccc(cc3)C#N)(C)CC(C)C
InChIInChI1.03 InChI=1S/C24H28N6O2/c1-16(2)12-24(3)21(31)30(22(26)29-24)15-19-6-4-18(5-7-19)14-27-23(32)28-20-10-8-17(13-25)9-11-20/h4-11,16H,12,14-15H2,1-3H3,(H2,26,29)(H2,27,28,32)/t24-/m1/s1
InChIKeyInChI1.03 CTKHUQYUPSHMQE-XMMPIXPASA-N

Related Resource References

Resource NameReference
PubChem 49866693