1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C35H48N4O5 — CID 20830804

About 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830804) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830804
• Molecular Formula: C35H48N4O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1Cc2ccccc2C1=O
• InChI: InChI=1S/C35H48N4O5/c1-4-5-17-37(18-9-8-16-36(2)3)32(40)24-39-23-29(25-12-13-31-26(21-25)15-20-44-31)33(35(42)43)30(39)14-19-38-22-27-10-6-7-11-28(27)34(38)41/h6-7,10-13,21,29-30,33H,4-5,8-9,14-20,22-24H2,1-3H3,(H,42,43)
• InChIKey: RGWUIOHTTLMWEH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830804) is 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1Cc2ccccc2C1=O.

What is the InChIKey of 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is RGWUIOHTTLMWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-4-5-17-37(18-9-8-16-36(2)3)32(40)24-39-23-29(25-12-13-31-26(21-25)15-20-44-31)33(35(42)43)30(39)14-19-38-22-27-10-6-7-11-28(27)34(38)41/h6-7,10-13,21,29-30,33H,4-5,8-9,14-20,22-24H2,1-3H3,(H,42,43).

What are the key properties of 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 604.79 g/mol, XLogP of 4.11, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).