NFW

(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Created: 2013-11-11
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count68
Aromatic Bond Count17
2D diagram of NFW
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Chemical Component Summary

Name(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FormulaC27 H28 N2 O8
Molecular Weight508.52
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C
SMILESCACTVS3.385CN(Cc1ccccc1C(=O)NCc2occc2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
SMILESOpenEye OEToolkits1.9.2CN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
Canonical SMILESCACTVS3.385 CN(Cc1ccccc1C(=O)NCc2occc2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 CN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
InChIInChI1.03 InChI=1S/C27H28N2O8/c1-29(14-17-5-2-3-7-21(17)26(32)28-13-19-6-4-12-35-19)15-18-8-10-22-25(24(18)27(33)34)36-16-20(37-22)9-11-23(30)31/h2-8,10,12,20H,9,11,13-16H2,1H3,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1
InChIKeyInChI1.03 AXAHDWKRRRPCME-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 71816184