N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide

C24H32N6O7 — CID 135186698

About N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide

N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide (PubChem CID 135186698) has the molecular formula C24H32N6O7 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide.

Molecular Properties

• Compound Name: N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide
• PubChem CID: 135186698
• Molecular Formula: C24H32N6O7
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide
• SMILES: CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2cnco2)c1=O
• InChI: InChI=1S/C24H32N6O7/c1-4-15(5-2)11-27-20(32)13-30-10-6-7-17(24(30)36)29-21(33)16(8-9-18(31)22(34)25-3)28-23(35)19-12-26-14-37-19/h6-7,10,12,14-16H,4-5,8-9,11,13H2,1-3H3,(H,25,34)(H,27,32)(H,28,35)(H,29,33)
• InChIKey: JROSADKIFOWFSN-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 181.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide?

The IUPAC name of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide (CID 135186698) is N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide.

What is the SMILES notation for N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide?

The canonical SMILES for N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide is CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2cnco2)c1=O.

What is the InChIKey of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide?

The InChIKey is JROSADKIFOWFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O7/c1-4-15(5-2)11-27-20(32)13-30-10-6-7-17(24(30)36)29-21(33)16(8-9-18(31)22(34)25-3)28-23(35)19-12-26-14-37-19/h6-7,10,12,14-16H,4-5,8-9,11,13H2,1-3H3,(H,25,34)(H,27,32)(H,28,35)(H,29,33).

What are the key properties of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide?

N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide has a molecular weight of 516.56 g/mol, XLogP of 0.22, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-(1,3-oxazole-5-carbonylamino)-5-oxohexanediamide is sourced from PubChem (CID 135186698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).