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

C31H49N5O5 — CID 20830819

About 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-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-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830819) has the molecular formula C31H49N5O5 and a molecular weight of 571.76 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-methyl-2-oxoimidazolidin-1-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-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830819
• Molecular Formula: C31H49N5O5
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.37
• IUPAC Name: 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCN(C)C1=O
• InChI: InChI=1S/C31H49N5O5/c1-5-6-14-34(15-8-7-13-32(2)3)28(37)22-36-21-25(23-9-10-27-24(20-23)12-19-41-27)29(30(38)39)26(36)11-16-35-18-17-33(4)31(35)40/h9-10,20,25-26,29H,5-8,11-19,21-22H2,1-4H3,(H,38,39)
• InChIKey: PGENMTKIMGVWNV-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 96.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	2.82
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-methyl-2-oxoimidazolidin-1-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-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830819) is 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-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-methyl-2-oxoimidazolidin-1-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-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCN(C)C1=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-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is PGENMTKIMGVWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O5/c1-5-6-14-34(15-8-7-13-32(2)3)28(37)22-36-21-25(23-9-10-27-24(20-23)12-19-41-27)29(30(38)39)26(36)11-16-35-18-17-33(4)31(35)40/h9-10,20,25-26,29H,5-8,11-19,21-22H2,1-4H3,(H,38,39).

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-methyl-2-oxoimidazolidin-1-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-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 571.76 g/mol, XLogP of 2.82, 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-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).