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

C30H38N4O6 — CID 98109193

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

N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 98109193) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 98109193
• Molecular Formula: C30H38N4O6
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.28
• IUPAC Name: N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: CCOc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC(C)(C)CC)c2ccc(OC)cc2)c1
• InChI: InChI=1S/C30H38N4O6/c1-7-30(4,5)32-29(37)28(21-12-14-23(38-6)15-13-21)34(22-10-9-11-24(19-22)39-8-2)27(36)17-16-26(35)31-25-18-20(3)40-33-25/h9-15,18-19,28H,7-8,16-17H2,1-6H3,(H,32,37)(H,31,33,35)/t28-/m1/s1
• InChIKey: MYFKTHCSMHFTKW-MUUNZHRXSA-N
• XLogP: 5.19
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 98109193) is N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

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

The canonical SMILES for N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCOc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC(C)(C)CC)c2ccc(OC)cc2)c1.

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

The InChIKey is MYFKTHCSMHFTKW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-7-30(4,5)32-29(37)28(21-12-14-23(38-6)15-13-21)34(22-10-9-11-24(19-22)39-8-2)27(36)17-16-26(35)31-25-18-20(3)40-33-25/h9-15,18-19,28H,7-8,16-17H2,1-6H3,(H,32,37)(H,31,33,35)/t28-/m1/s1.

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

N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 550.66 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 98109193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).