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

C28H33ClN4O4 — CID 25318364

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

N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 25318364) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 25318364
• Molecular Formula: C28H33ClN4O4
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.22
• IUPAC Name: N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: CCc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2Cl)cc1
• InChI: InChI=1S/C28H33ClN4O4/c1-6-19-11-13-20(14-12-19)33(25(35)16-15-24(34)30-23-17-18(2)37-32-23)26(27(36)31-28(3,4)5)21-9-7-8-10-22(21)29/h7-14,17,26H,6,15-16H2,1-5H3,(H,31,36)(H,30,32,34)/t26-/m1/s1
• InChIKey: URXZSQRNVKYIOA-AREMUKBSSA-N
• XLogP: 5.61
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 25318364) is N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

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

The canonical SMILES for N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2Cl)cc1.

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

The InChIKey is URXZSQRNVKYIOA-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-6-19-11-13-20(14-12-19)33(25(35)16-15-24(34)30-23-17-18(2)37-32-23)26(27(36)31-28(3,4)5)21-9-7-8-10-22(21)29/h7-14,17,26H,6,15-16H2,1-5H3,(H,31,36)(H,30,32,34)/t26-/m1/s1.

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

N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 525.05 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 25318364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).