4PP

(2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID

Created:1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count55
Aromatic Bond Count19
2D diagram of 4PP

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Chemical Component Summary

Name(2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID
Systematic Name (OpenEye OEToolkits)(2S)-2-[3-(3-carbamimidoylphenyl)phenyl]-5-(pyridin-4-ylamino)pentanoic acid
FormulaC23 H24 N4 O2
Molecular Weight388.462
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(c2cccc(c1cc(C(=[N@H])N)ccc1)c2)CCCNc3ccncc3
SMILESCACTVS3.341NC(=N)c1cccc(c1)c2cccc(c2)[CH](CCCNc3ccncc3)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)C(CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)N
Canonical SMILESCACTVS3.341 NC(=N)c1cccc(c1)c2cccc(c2)[C@H](CCCNc3ccncc3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc(c1)[C@H](CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)N
InChIInChI1.03 InChI=1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1
InChIKeyInChI1.03 FJEAIYBDDQAFGU-NRFANRHFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL105532
PubChem 5496928
ChEMBL CHEMBL105532