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

C28H34N4O6 — CID 25318690

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

N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 25318690) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 25318690
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cccc(OC)c2)cc1
• InChI: InChI=1S/C28H34N4O6/c1-18-16-23(31-38-18)29-24(33)14-15-25(34)32(20-8-7-9-22(17-20)37-6)26(27(35)30-28(2,3)4)19-10-12-21(36-5)13-11-19/h7-13,16-17,26H,14-15H2,1-6H3,(H,30,35)(H,29,31,33)/t26-/m1/s1
• InChIKey: UAEFVWZDUURAOQ-AREMUKBSSA-N
• XLogP: 4.41
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 25318690) is N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

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

The canonical SMILES for N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cccc(OC)c2)cc1.

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

The InChIKey is UAEFVWZDUURAOQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-18-16-23(31-38-18)29-24(33)14-15-25(34)32(20-8-7-9-22(17-20)37-6)26(27(35)30-28(2,3)4)19-10-12-21(36-5)13-11-19/h7-13,16-17,26H,14-15H2,1-6H3,(H,30,35)(H,29,31,33)/t26-/m1/s1.

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

N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 522.60 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 25318690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).