IY7

(2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-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 Count68
Chiral Atom Count3
Bond Count71
Aromatic Bond Count12
2D diagram of IY7
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Chemical Component Summary

Name(2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-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)(2S)-6-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FormulaC27 H32 N2 O7
Molecular Weight496.552
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O)CCCCN
SMILESCACTVS3.385NCCCCC(=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)CCCCN
Canonical SMILESCACTVS3.385 NCCCCC(=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)CCCCN
InChIInChI1.03 InChI=1S/C27H32N2O7/c28-12-4-3-7-23(30)29-21-14-16-5-1-2-6-19(16)20(21)13-17-8-10-22-26(25(17)27(33)34)35-15-18(36-22)9-11-24(31)32/h1-2,5-6,8,10,18,20-21H,3-4,7,9,11-15,28H2,(H,29,30)(H,31,32)(H,33,34)/t18-,20+,21-/m0/s1
InChIKeyInChI1.03 XXPDTTOFZJRAQQ-TYPHKJRUSA-N

Related Resource References

Resource NameReference
PubChem 72201001