WOP

5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid

Created: 2013-11-14
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count63
Aromatic Bond Count18
2D diagram of WOP
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Chemical Component Summary

Name5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid
FormulaC26 H25 N3 O6
Molecular Weight475.493
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccccc1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(=O)O
SMILESCACTVS3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](C(=O)NCc3ccccc3)c4ccccc4
SMILESOpenEye OEToolkits1.9.2CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)NC(c3ccccc3)C(=O)NCc4ccccc4
Canonical SMILESCACTVS3.385 CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@H](C(=O)NCc3ccccc3)c4ccccc4
Canonical SMILESOpenEye OEToolkits1.9.2 CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)N[C@@H](c3ccccc3)C(=O)NCc4ccccc4
InChIInChI1.03 InChI=1S/C26H25N3O6/c1-29(15-19-12-13-20-23(35-16-34-20)21(19)25(31)32)26(33)28-22(18-10-6-3-7-11-18)24(30)27-14-17-8-4-2-5-9-17/h2-13,22H,14-16H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t22-/m0/s1
InChIKeyInChI1.03 HIXYFFRMRKDFAZ-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 71819713