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

C28H33FN4O6 — CID 98109426

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

N'-[(1S)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 98109426) has the molecular formula C28H33FN4O6 and a molecular weight of 540.59 g/mol. Its IUPAC name is N'-[(1S)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[(1S)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 98109426
• Molecular Formula: C28H33FN4O6
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.24
• IUPAC Name: N'-[(1S)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(F)cc2)c1OC
• InChI: InChI=1S/C28H33FN4O6/c1-17-16-22(32-39-17)30-23(34)14-15-24(35)33(19-12-10-18(29)11-13-19)25(27(36)31-28(2,3)4)20-8-7-9-21(37-5)26(20)38-6/h7-13,16,25H,14-15H2,1-6H3,(H,31,36)(H,30,32,34)/t25-/m0/s1
• InChIKey: DUBMJLKPJBPXLB-VWLOTQADSA-N
• XLogP: 4.55
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 98109426) is N'-[(1S)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

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

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

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

The InChIKey is DUBMJLKPJBPXLB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33FN4O6/c1-17-16-22(32-39-17)30-23(34)14-15-24(35)33(19-12-10-18(29)11-13-19)25(27(36)31-28(2,3)4)20-8-7-9-21(37-5)26(20)38-6/h7-13,16,25H,14-15H2,1-6H3,(H,31,36)(H,30,32,34)/t25-/m0/s1.

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

N'-[(1S)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 540.59 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 98109426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).