O5U

(2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Created: 2013-11-13
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count3
Bond Count74
Aromatic Bond Count12
2D diagram of O5U
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Chemical Component Summary

Name(2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FormulaC28 H34 N2 O7
Molecular Weight510.579
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O)CCCCCN
SMILESCACTVS3.385NCCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCCCN
Canonical SMILESCACTVS3.385 NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@H](CCC(O)=O)COc4c3C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=O)O)OC[C@H](O4)CCC(=O)O)NC(=O)CCCCCN
InChIInChI1.03 InChI=1S/C28H34N2O7/c29-13-5-1-2-8-24(31)30-22-15-17-6-3-4-7-20(17)21(22)14-18-9-11-23-27(26(18)28(34)35)36-16-19(37-23)10-12-25(32)33/h3-4,6-7,9,11,19,21-22H,1-2,5,8,10,12-16,29H2,(H,30,31)(H,32,33)(H,34,35)/t19-,21-,22+/m1/s1
InChIKeyInChI1.03 JSZOFYHIMWWVMH-FCEUIQTBSA-N

Related Resource References

Resource NameReference
PubChem 71816185