G0T

(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-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 Count72
Chiral Atom Count1
Bond Count75
Aromatic Bond Count18
2D diagram of G0T
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Chemical Component Summary

Name(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FormulaC30 H32 N2 O8
Molecular Weight548.584
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
SMILESCACTVS3.385COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O)cc1
SMILESOpenEye OEToolkits1.9.2CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
Canonical SMILESCACTVS3.385 COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1
Canonical SMILESOpenEye OEToolkits1.9.2 CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
InChIInChI1.03 InChI=1S/C30H32N2O8/c1-32(16-20-5-3-4-6-24(20)29(35)31-15-19-7-10-22(38-2)11-8-19)17-21-9-13-25-28(27(21)30(36)37)39-18-23(40-25)12-14-26(33)34/h3-11,13,23H,12,14-18H2,1-2H3,(H,31,35)(H,33,34)(H,36,37)/t23-/m0/s1
InChIKeyInChI1.03 HEOWDABLEHTSBE-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 71816181