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

C31H40N4O6 — CID 98109429

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

N'-[(1R)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide (PubChem CID 98109429) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is N'-[(1R)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(1R)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide
• PubChem CID: 98109429
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: N'-[(1R)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide
• SMILES: COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(C(C)C)cc2)c1OC
• InChI: InChI=1S/C31H40N4O6/c1-19(2)21-12-14-22(15-13-21)35(27(37)17-16-26(36)32-25-18-20(3)41-34-25)28(30(38)33-31(4,5)6)23-10-9-11-24(39-7)29(23)40-8/h9-15,18-19,28H,16-17H2,1-8H3,(H,33,38)(H,32,34,36)/t28-/m1/s1
• InChIKey: FEWFVIFZSZRFEN-MUUNZHRXSA-N
• XLogP: 5.53
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.53
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-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide?

The IUPAC name of N'-[(1R)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide (CID 98109429) is N'-[(1R)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide.

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

The canonical SMILES for N'-[(1R)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide is COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(C(C)C)cc2)c1OC.

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

The InChIKey is FEWFVIFZSZRFEN-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-19(2)21-12-14-22(15-13-21)35(27(37)17-16-26(36)32-25-18-20(3)41-34-25)28(30(38)33-31(4,5)6)23-10-9-11-24(39-7)29(23)40-8/h9-15,18-19,28H,16-17H2,1-8H3,(H,33,38)(H,32,34,36)/t28-/m1/s1.

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

N'-[(1R)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide has a molecular weight of 564.68 g/mol, XLogP of 5.53, 11 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-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide is sourced from PubChem (CID 98109429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).