7NV

5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-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 Count59
Chiral Atom Count1
Bond Count61
Aromatic Bond Count12
2D diagram of 7NV
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Chemical Component Summary

Name5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
FormulaC23 H27 N3 O6
Molecular Weight441.477
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCCCC)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O
SMILESCACTVS3.385CCCCNC(=O)[CH](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3
SMILESOpenEye OEToolkits1.9.2CCCCNC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
Canonical SMILESCACTVS3.385 CCCCNC(=O)[C@@H](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3
Canonical SMILESOpenEye OEToolkits1.9.2 CCCCNC(=O)[C@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
InChIInChI1.03 InChI=1S/C23H27N3O6/c1-3-4-12-24-21(27)19(15-8-6-5-7-9-15)25-23(30)26(2)13-16-10-11-17-20(32-14-31-17)18(16)22(28)29/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t19-/m0/s1
InChIKeyInChI1.03 LNHFUNPGWROCBL-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 71819715