ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide

C28H46N4O5 — CID 176998929

About ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide

ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide (PubChem CID 176998929) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide.

Molecular Properties

• Compound Name: ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
• PubChem CID: 176998929
• Molecular Formula: C28H46N4O5
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.35
• IUPAC Name: ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
• SMILES: CC.CC.CCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCN2C(=O)CC(C)C2=O)C(C)C)cc1
• InChI: InChI=1S/C24H34N4O5.2C2H6/c1-6-17-7-9-18(10-8-17)26-22(31)16(5)25-23(32)21(14(2)3)27-19(29)11-12-28-20(30)13-15(4)24(28)33;2*1-2/h7-10,14-16,21H,6,11-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,29);2*1-2H3
• InChIKey: YICJYIJMENYOCY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The IUPAC name of ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide (CID 176998929) is ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide.

What is the SMILES notation for ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The canonical SMILES for ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide is CC.CC.CCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCN2C(=O)CC(C)C2=O)C(C)C)cc1.

What is the InChIKey of ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The InChIKey is YICJYIJMENYOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5.2C2H6/c1-6-17-7-9-18(10-8-17)26-22(31)16(5)25-23(32)21(14(2)3)27-19(29)11-12-28-20(30)13-15(4)24(28)33;2*1-2/h7-10,14-16,21H,6,11-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,29);2*1-2H3.

What are the key properties of ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide has a molecular weight of 518.70 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide is sourced from PubChem (CID 176998929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).