E41

N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide

Created:	2011-08-10
Last modified:	2014-09-05

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1 entries where E41 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	11

2D diagram of E41

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Chemical Component Summary
Name	N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide
Systematic Name (OpenEye OEToolkits)	(2R)-3-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]-N-oxidanyl-butanamide
Formula	C₂₀ H₂₈ N₂ O₄ S
Molecular Weight	392.512
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NO)C(N(CCC(C)C)S(=O)(=O)c2ccc1c(cccc1)c2)C(C)C
SMILES	CACTVS	3.385	CC(C)CCN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc2ccccc2c1
SMILES	OpenEye OEToolkits	1.9.2	CC(C)CCN(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
Canonical SMILES	CACTVS	3.385	CC(C)CCN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc2ccccc2c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChI	InChI	1.03	InChI=1S/C20H28N2O4S/c1-14(2)11-12-22(19(15(3)4)20(23)21-24)27(25,26)18-10-9-16-7-5-6-8-17(16)13-18/h5-10,13-15,19,24H,11-12H2,1-4H3,(H,21,23)/t19-/m1/s1
InChIKey	InChI	1.03	MRJCPNBIHXIUFQ-LJQANCHMSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1916644
PubChem	53389286
ChEMBL	CHEMBL1916644

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