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Summary

Name:	(1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
Formula:	C28 H38 N4 O4
Formal charge:	0
Formula weight:	494.626 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[5-~{tert}-butyl-2-[(3~{R})-hexan-3-yl]oxy-phenyl]-1-(2,5-dimethoxyphenyl)-5-methyl-1,2,3-triazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1
InChI	InChI	1.06	InChI=1S/C28H38N4O4/c1-9-11-20(10-2)36-24-14-12-19(28(4,5)6)16-22(24)29-27(33)26-18(3)32(31-30-26)23-17-21(34-7)13-15-25(23)35-8/h12-17,20H,9-11H2,1-8H3,(H,29,33)/t20-/m1/s1
InChIKey	InChI	1.06	HPFQSDGKIYUBEE-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C
SMILES	CACTVS	3.385	CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C

220472

PDB entries from 2024-05-29

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