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

C31H40N4O7 — CID 3216151

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

N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3216151) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-ethoxyphenyl)-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-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 3216151
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: CCOc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)CC)c2cccc(OC)c2OC)c1
• InChI: InChI=1S/C31H40N4O7/c1-8-31(4,5)33-30(38)28(23-14-11-15-24(39-6)29(23)40-7)35(21-12-10-13-22(19-21)41-9-2)27(37)17-16-26(36)32-25-18-20(3)42-34-25/h10-15,18-19,28H,8-9,16-17H2,1-7H3,(H,33,38)(H,32,34,36)
• InChIKey: KMXDMGQYPDJVOS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 132.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-ethoxyphenyl)-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-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3216151) is N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCOc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)CC)c2cccc(OC)c2OC)c1.

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

The InChIKey is KMXDMGQYPDJVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-8-31(4,5)33-30(38)28(23-14-11-15-24(39-6)29(23)40-7)35(21-12-10-13-22(19-21)41-9-2)27(37)17-16-26(36)32-25-18-20(3)42-34-25/h10-15,18-19,28H,8-9,16-17H2,1-7H3,(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-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 580.68 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3216151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).