N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C31H40N4O6 — CID 3216138

About N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3216138) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 3216138
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C31H40N4O6/c1-9-31(5,6)33-30(38)28(23-11-10-12-24(39-7)29(23)40-8)35(22-14-13-19(2)20(3)17-22)27(37)16-15-26(36)32-25-18-21(4)41-34-25/h10-14,17-18,28H,9,15-16H2,1-8H3,(H,33,38)(H,32,34,36)
• InChIKey: XJYOFMJOZHUFMF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The IUPAC name of N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3216138) is N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

What is the SMILES notation for N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The canonical SMILES for N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)c(C)c1.

What is the InChIKey of N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The InChIKey is XJYOFMJOZHUFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-9-31(5,6)33-30(38)28(23-11-10-12-24(39-7)29(23)40-8)35(22-14-13-19(2)20(3)17-22)27(37)16-15-26(36)32-25-18-21(4)41-34-25/h10-14,17-18,28H,9,15-16H2,1-8H3,(H,33,38)(H,32,34,36).

What are the key properties of N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 564.68 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3216138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).