[1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane

C38H58N2O4 — CID 142589722

About [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane

[1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane (PubChem CID 142589722) has the molecular formula C38H58N2O4 and a molecular weight of 606.89 g/mol. Its IUPAC name is [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane.

Molecular Properties

• Compound Name: [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane
• PubChem CID: 142589722
• Molecular Formula: C38H58N2O4
• Molecular Weight: 606.89 g/mol
• Exact Mass: 606.44
• IUPAC Name: [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane
• SMILES: CC.CCCCC1CCC(CC)N1C(=O)c1ccc(C)c(CCN(C=O)CC(OC(C)=O)C(C)Cc2ccccc2CC)c1
• InChI: InChI=1S/C36H52N2O4.C2H6/c1-7-10-15-34-19-18-33(9-3)38(34)36(41)32-17-16-26(4)30(23-32)20-21-37(25-39)24-35(42-28(6)40)27(5)22-31-14-12-11-13-29(31)8-2;1-2/h11-14,16-17,23,25,27,33-35H,7-10,15,18-22,24H2,1-6H3;1-2H3
• InChIKey: DTYJDVKHNGLCGJ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane?

The IUPAC name of [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane (CID 142589722) is [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane.

What is the SMILES notation for [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane?

The canonical SMILES for [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane is CC.CCCCC1CCC(CC)N1C(=O)c1ccc(C)c(CCN(C=O)CC(OC(C)=O)C(C)Cc2ccccc2CC)c1.

What is the InChIKey of [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane?

The InChIKey is DTYJDVKHNGLCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O4.C2H6/c1-7-10-15-34-19-18-33(9-3)38(34)36(41)32-17-16-26(4)30(23-32)20-21-37(25-39)24-35(42-28(6)40)27(5)22-31-14-12-11-13-29(31)8-2;1-2/h11-14,16-17,23,25,27,33-35H,7-10,15,18-22,24H2,1-6H3;1-2H3.

What are the key properties of [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane?

[1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane has a molecular weight of 606.89 g/mol, XLogP of 7.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[5-(2-butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane is sourced from PubChem (CID 142589722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).