N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C28H33ClN4O4 — CID 3216289

About N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3216289) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 3216289
• Molecular Formula: C28H33ClN4O4
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.22
• IUPAC Name: N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)c(C)c1
• InChI: InChI=1S/C28H33ClN4O4/c1-17-11-12-22(18(2)15-17)33(25(35)14-13-24(34)30-23-16-19(3)37-32-23)26(27(36)31-28(4,5)6)20-9-7-8-10-21(20)29/h7-12,15-16,26H,13-14H2,1-6H3,(H,31,36)(H,30,32,34)
• InChIKey: IUSNPCFJMCQXMI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3216289) is N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

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

The canonical SMILES for N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)c(C)c1.

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

The InChIKey is IUSNPCFJMCQXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-17-11-12-22(18(2)15-17)33(25(35)14-13-24(34)30-23-16-19(3)37-32-23)26(27(36)31-28(4,5)6)20-9-7-8-10-21(20)29/h7-12,15-16,26H,13-14H2,1-6H3,(H,31,36)(H,30,32,34).

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

N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 525.05 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3216289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).