O4N

5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID

Created:	2011-06-30
Last modified:	2014-09-05

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1 entries where O4N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	1
Bond Count	76
Aromatic Bond Count	18

2D diagram of O4N

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Chemical Component Summary
Name	5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	5-[[[2-[[(1S)-1-(4-methoxyphenyl)butyl]carbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula	C₃₁ H₃₄ N₂ O₆
Molecular Weight	530.611
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(c1ccc(OC)cc1)CCC)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O
SMILES	CACTVS	3.385	CCC[CH](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc3c2C(O)=O)c4ccc(OC)cc4
SMILES	OpenEye OEToolkits	1.9.2	CCCC(c1ccc(cc1)OC)NC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES	CACTVS	3.385	CCC[C@H](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc3c2C(O)=O)c4ccc(OC)cc4
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCC[C@@H](c1ccc(cc1)OC)NC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4
InChI	InChI	1.03	InChI=1S/C31H34N2O6/c1-4-8-26(21-11-14-24(37-3)15-12-21)32-30(34)25-10-7-6-9-22(25)18-33(17-5-2)19-23-13-16-27-29(39-20-38-27)28(23)31(35)36/h5-7,9-16,26H,2,4,8,17-20H2,1,3H3,(H,32,34)(H,35,36)/t26-/m0/s1
InChIKey	InChI	1.03	BMRIMVDVHSTXPF-SANMLTNESA-N

Related Resource References

Resource Name	Reference
PubChem	57345917, 72200743

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