XJ8

N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

Created: 2014-02-26
Last modified:  2015-02-11

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count67
Aromatic Bond Count23
2D diagram of XJ8
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Chemical Component Summary

NameN-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Systematic Name (OpenEye OEToolkits)N-[(2S)-1-[(2-azanylquinolin-5-yl)methylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide
FormulaC29 H25 N5 O4
Molecular Weight507.54
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc2c1ccc(nc1ccc2)N)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5
SMILESCACTVS3.385Nc1ccc2c(CNC(=O)[CH](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
Canonical SMILESCACTVS3.385 Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@@H](C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
InChIInChI1.03 InChI=1S/C29H25N5O4/c30-26-12-10-20-19(7-4-8-22(20)32-26)16-31-29(38)24(13-17-5-2-1-3-6-17)34-28(37)18-9-11-23-21(14-18)25(35)15-27(36)33-23/h1-12,14-15,24H,13,16H2,(H2,30,32)(H,31,38)(H,34,37)(H2,33,35,36)/t24-/m0/s1
InChIKeyInChI1.03 WHPQJMIXRFKMJB-DEOSSOPVSA-N

Related Resource References

Resource NameReference
PubChem 87057564