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

C31H40N4O8 — CID 98109242

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

N'-(2,4-dimethoxyphenyl)-N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 98109242) has the molecular formula C31H40N4O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is N'-(2,4-dimethoxyphenyl)-N'-[(1S)-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'-(2,4-dimethoxyphenyl)-N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 98109242
• Molecular Formula: C31H40N4O8
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.28
• IUPAC Name: N'-(2,4-dimethoxyphenyl)-N'-[(1S)-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(OC)cc1OC
• InChI: InChI=1S/C31H40N4O8/c1-9-31(3,4)33-30(38)28(21-11-10-12-23(40-6)29(21)42-8)35(22-14-13-20(39-5)18-24(22)41-7)27(37)16-15-26(36)32-25-17-19(2)43-34-25/h10-14,17-18,28H,9,15-16H2,1-8H3,(H,33,38)(H,32,34,36)/t28-/m0/s1
• InChIKey: ZGUJARYVGFTSKX-NDEPHWFRSA-N
• XLogP: 4.82
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dimethoxyphenyl)-N'-[(1S)-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'-(2,4-dimethoxyphenyl)-N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 98109242) is N'-(2,4-dimethoxyphenyl)-N'-[(1S)-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'-(2,4-dimethoxyphenyl)-N'-[(1S)-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'-(2,4-dimethoxyphenyl)-N'-[(1S)-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(OC)cc1OC.

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

The InChIKey is ZGUJARYVGFTSKX-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H40N4O8/c1-9-31(3,4)33-30(38)28(21-11-10-12-23(40-6)29(21)42-8)35(22-14-13-20(39-5)18-24(22)41-7)27(37)16-15-26(36)32-25-17-19(2)43-34-25/h10-14,17-18,28H,9,15-16H2,1-8H3,(H,33,38)(H,32,34,36)/t28-/m0/s1.

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

N'-(2,4-dimethoxyphenyl)-N'-[(1S)-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 596.68 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2,4-dimethoxyphenyl)-N'-[(1S)-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 98109242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).