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

C30H38N4O6 — CID 98109216

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

N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide (PubChem CID 98109216) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
• PubChem CID: 98109216
• Molecular Formula: C30H38N4O6
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.28
• IUPAC Name: N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(C)c1
• InChI: InChI=1S/C30H38N4O6/c1-8-30(4,5)32-29(37)27(22-13-10-14-23(38-6)28(22)39-7)34(21-12-9-11-19(2)17-21)26(36)16-15-25(35)31-24-18-20(3)40-33-24/h9-14,17-18,27H,8,15-16H2,1-7H3,(H,32,37)(H,31,33,35)/t27-/m0/s1
• InChIKey: DWNUCFFWFHHTAE-MHZLTWQESA-N
• XLogP: 5.11
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide (CID 98109216) is N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide.

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

The canonical SMILES for N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide is CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(C)c1.

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

The InChIKey is DWNUCFFWFHHTAE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38N4O6/c1-8-30(4,5)32-29(37)27(22-13-10-14-23(38-6)28(22)39-7)34(21-12-9-11-19(2)17-21)26(36)16-15-25(35)31-24-18-20(3)40-33-24/h9-14,17-18,27H,8,15-16H2,1-7H3,(H,32,37)(H,31,33,35)/t27-/m0/s1.

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

N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide has a molecular weight of 550.66 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide is sourced from PubChem (CID 98109216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).