1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide

C35H46N4O3 — CID 21021320

About 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide

1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21021320) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 21021320
• Molecular Formula: C35H46N4O3
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.36
• IUPAC Name: 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCC(CC)C(=O)N1CCCC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCCCNCCc1ccccc1
• InChI: InChI=1S/C35H46N4O3/c1-3-28(4-2)35(42)39-23-10-16-32(39)34(41)38-31(25-27-17-18-29-14-8-9-15-30(29)24-27)33(40)37-21-11-20-36-22-19-26-12-6-5-7-13-26/h5-9,12-15,17-18,24,28,31-32,36H,3-4,10-11,16,19-23,25H2,1-2H3,(H,37,40)(H,38,41)
• InChIKey: NQTVCWGWUUCZQI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide (CID 21021320) is 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide is CCC(CC)C(=O)N1CCCC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCCCNCCc1ccccc1.

What is the InChIKey of 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is NQTVCWGWUUCZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O3/c1-3-28(4-2)35(42)39-23-10-16-32(39)34(41)38-31(25-27-17-18-29-14-8-9-15-30(29)24-27)33(40)37-21-11-20-36-22-19-26-12-6-5-7-13-26/h5-9,12-15,17-18,24,28,31-32,36H,3-4,10-11,16,19-23,25H2,1-2H3,(H,37,40)(H,38,41).

What are the key properties of 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide?

1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 570.78 g/mol, XLogP of 4.63, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21021320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).