E6U

N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

Created: 2014-11-24
Last modified:  2016-01-20

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count61
Aromatic Bond Count12
2D diagram of E6U
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Chemical Component Summary

NameN-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Systematic Name (OpenEye OEToolkits)N-[(2S)-1-(3-carbamimidamidopropylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide
FormulaC23 H26 N6 O4
Molecular Weight450.49
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCCCNC(=[N@H])N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
SMILESCACTVS3.385NC(=N)NCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(C(=O)NCCCNC(=N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O
Canonical SMILESCACTVS3.385 NC(=N)NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@@H](C(=O)NCCCNC(=N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O
InChIInChI1.03 InChI=1S/C23H26N6O4/c24-23(25)27-10-4-9-26-22(33)18(11-14-5-2-1-3-6-14)29-21(32)15-7-8-17-16(12-15)19(30)13-20(31)28-17/h1-3,5-8,12-13,18H,4,9-11H2,(H,26,33)(H,29,32)(H4,24,25,27)(H2,28,30,31)/t18-/m0/s1
InChIKeyInChI1.03 JBDCCMFGOOWYSC-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 112499883