7P0

N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-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 Count64
Chiral Atom Count1
Bond Count68
Aromatic Bond Count23
2D diagram of 7P0
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Chemical Component Summary

NameN-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Systematic Name (OpenEye OEToolkits)N-[(2S)-1-[2-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]ethylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide
FormulaC28 H24 Cl N7 O4
Molecular Weight557.988
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C2Nc1ccc(cc1C(O)=C2)C(=O)NC(C(=O)NCCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5
SMILESCACTVS3.385OC1=CC(=O)Nc2ccc(cc12)C(=O)N[CH](Cc3ccccc3)C(=O)NCCc4cc(Cl)ccc4n5cnnn5
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
Canonical SMILESCACTVS3.385 OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc4cc(Cl)ccc4n5cnnn5
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
InChIInChI1.03 InChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1
InChIKeyInChI1.03 JAUUPTJHJIUVMZ-QHCPKHFHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3754781
PubChem 59402011
ChEMBL CHEMBL3754781