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

C30H38N4O5 — CID 25318720

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

N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide (PubChem CID 25318720) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide
• PubChem CID: 25318720
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide
• SMILES: COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C30H38N4O5/c1-19(2)21-8-12-23(13-9-21)34(27(36)17-16-26(35)31-25-18-20(3)39-33-25)28(29(37)32-30(4,5)6)22-10-14-24(38-7)15-11-22/h8-15,18-19,28H,16-17H2,1-7H3,(H,32,37)(H,31,33,35)/t28-/m0/s1
• InChIKey: OBAMFSWEFJFJOO-NDEPHWFRSA-N
• XLogP: 5.52
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide (CID 25318720) is N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide.

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

The canonical SMILES for N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide is COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is OBAMFSWEFJFJOO-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-19(2)21-8-12-23(13-9-21)34(27(36)17-16-26(35)31-25-18-20(3)39-33-25)28(29(37)32-30(4,5)6)22-10-14-24(38-7)15-11-22/h8-15,18-19,28H,16-17H2,1-7H3,(H,32,37)(H,31,33,35)/t28-/m0/s1.

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

N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide has a molecular weight of 534.66 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide is sourced from PubChem (CID 25318720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).