9NS

(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count72
Aromatic Bond Count17
2D diagram of 9NS
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-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-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FormulaC29 H30 N2 O8
Molecular Weight534.557
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C/C=C
SMILESCACTVS3.385OC(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCc4occc4)c2C(O)=O
SMILESOpenEye OEToolkits1.9.2C=CCN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
Canonical SMILESCACTVS3.385 OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCc4occc4)c2C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 C=CCN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
InChIInChI1.03 InChI=1S/C29H30N2O8/c1-2-13-31(16-19-6-3-4-8-23(19)28(34)30-15-21-7-5-14-37-21)17-20-9-11-24-27(26(20)29(35)36)38-18-22(39-24)10-12-25(32)33/h2-9,11,14,22H,1,10,12-13,15-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
InChIKeyInChI1.03 ZHJGBUQEXSUEEP-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 71816179