ZSV

(R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium

Created: 2011-07-01
Last modified:  2023-09-23

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Chemical Details

Formal Charge1
Atom Count77
Chiral Atom Count1
Bond Count80
Aromatic Bond Count18
2D diagram of ZSV
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Chemical Component Summary

Name(R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium
Systematic Name (OpenEye OEToolkits)[(2~{S})-5-carboxy-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium
FormulaC32 H35 N2 O8
Molecular Weight575.629
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O)cc1
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
Canonical SMILESCACTVS3.385 COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1
Canonical SMILESOpenEye OEToolkits2.0.7 COc1ccc(cc1)CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
InChIInChI1.06 InChI=1S/C32H34N2O8/c1-3-16-34(18-22-6-4-5-7-26(22)31(37)33-17-21-8-11-24(40-2)12-9-21)19-23-10-14-27-30(29(23)32(38)39)41-20-25(42-27)13-15-28(35)36/h3-12,14,25H,1,13,15-20H2,2H3,(H,33,37)(H,35,36)(H,38,39)/p+1/t25-/m0/s1
InChIKeyInChI1.06 ZRNNRYOIYQTQFF-VWLOTQADSA-O

Related Resource References

Resource NameReference
PubChem 78225670