1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C29H44N4O5 — CID 20830047

About 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830047) has the molecular formula C29H44N4O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830047
• Molecular Formula: C29H44N4O5
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.33
• IUPAC Name: 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCC(C)(C)C1=O
• InChI: InChI=1S/C29H44N4O5/c1-4-5-12-31(15-11-30)25(34)19-33-18-22(20-6-7-24-21(17-20)9-16-38-24)26(27(35)36)23(33)8-13-32-14-10-29(2,3)28(32)37/h6-7,17,22-23,26H,4-5,8-16,18-19,30H2,1-3H3,(H,35,36)
• InChIKey: ZCDZJCNGOBMGSV-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 116.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830047) is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCC(C)(C)C1=O.

What is the InChIKey of 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ZCDZJCNGOBMGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O5/c1-4-5-12-31(15-11-30)25(34)19-33-18-22(20-6-7-24-21(17-20)9-16-38-24)26(27(35)36)23(33)8-13-32-14-10-29(2,3)28(32)37/h6-7,17,22-23,26H,4-5,8-16,18-19,30H2,1-3H3,(H,35,36).

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

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 528.69 g/mol, XLogP of 2.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).