VL4

(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-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

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count1
Bond Count71
Aromatic Bond Count12
2D diagram of VL4
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Chemical Component Summary

Name(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]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(NCC1CCC1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
SMILESCACTVS3.385CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
SMILESOpenEye OEToolkits1.9.2CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
Canonical SMILESCACTVS3.385 CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
InChIInChI1.03 InChI=1S/C27H32N2O7/c1-29(14-18-7-2-3-8-21(18)26(32)28-13-17-5-4-6-17)15-19-9-11-22-25(24(19)27(33)34)35-16-20(36-22)10-12-23(30)31/h2-3,7-9,11,17,20H,4-6,10,12-16H2,1H3,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1
InChIKeyInChI1.03 LOEPUEZHCDNOEG-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 71816183