671

1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea

Created:	2013-02-15
Last modified:	2014-02-19

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1 entries where 671 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	59
Aromatic Bond Count	17

2D diagram of 671

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Chemical Component Summary
Name	1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea
Systematic Name (OpenEye OEToolkits)	1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-naphthalen-1-ylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]urea
Formula	C₂₄ H₂₆ N₄ O₂
Molecular Weight	402.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3C(c1cccc2c1cccc2)CCC3)CNC(=O)NCc4ccc(N)cc4
SMILES	CACTVS	3.370	Nc1ccc(CNC(=O)NCC(=O)N2CCC[CH]2c3cccc4ccccc34)cc1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)cccc2C3CCCN3C(=O)CNC(=O)NCc4ccc(cc4)N
Canonical SMILES	CACTVS	3.370	Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3cccc4ccccc34)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)cccc2[C@H]3CCCN3C(=O)CNC(=O)NCc4ccc(cc4)N
InChI	InChI	1.03	InChI=1S/C24H26N4O2/c25-19-12-10-17(11-13-19)15-26-24(30)27-16-23(29)28-14-4-9-22(28)21-8-3-6-18-5-1-2-7-20(18)21/h1-3,5-8,10-13,22H,4,9,14-16,25H2,(H2,26,27,30)/t22-/m1/s1
InChIKey	InChI	1.03	MRLPPIJHRIIWJS-JOCHJYFZSA-N

Related Resource References

Resource Name	Reference
PubChem	72771085

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