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

C31H38N4O7 — CID 98109259

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

N'-(4-acetylphenyl)-N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 98109259) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is N'-(4-acetylphenyl)-N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-(4-acetylphenyl)-N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 98109259
• Molecular Formula: C31H38N4O7
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.27
• IUPAC Name: N'-(4-acetylphenyl)-N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C(C)=O)cc1
• InChI: InChI=1S/C31H38N4O7/c1-8-31(4,5)33-30(39)28(23-10-9-11-24(40-6)29(23)41-7)35(22-14-12-21(13-15-22)20(3)36)27(38)17-16-26(37)32-25-18-19(2)42-34-25/h9-15,18,28H,8,16-17H2,1-7H3,(H,33,39)(H,32,34,37)/t28-/m1/s1
• InChIKey: GCZCPEZGWWZZPN-MUUNZHRXSA-N
• XLogP: 5.00
• TPSA: 140.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N'-(4-acetylphenyl)-N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 98109259) is N'-(4-acetylphenyl)-N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

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

The canonical SMILES for N'-(4-acetylphenyl)-N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C(C)=O)cc1.

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

The InChIKey is GCZCPEZGWWZZPN-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-8-31(4,5)33-30(39)28(23-10-9-11-24(40-6)29(23)41-7)35(22-14-12-21(13-15-22)20(3)36)27(38)17-16-26(37)32-25-18-19(2)42-34-25/h9-15,18,28H,8,16-17H2,1-7H3,(H,33,39)(H,32,34,37)/t28-/m1/s1.

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

N'-(4-acetylphenyl)-N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 578.67 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-acetylphenyl)-N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 98109259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).