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

C28H38N4O4 — CID 20830046

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

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 20830046) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20830046
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ccccn1
• InChI: InChI=1S/C28H38N4O4/c1-2-3-14-31(15-12-29)26(33)19-32-18-23(20-7-10-25-21(17-20)11-16-36-25)27(28(34)35)24(32)9-8-22-6-4-5-13-30-22/h4-7,10,13,17,23-24,27H,2-3,8-9,11-12,14-16,18-19,29H2,1H3,(H,34,35)
• InChIKey: SKZBJDITUVIKAK-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	2.71
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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 20830046) is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ccccn1.

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

The InChIKey is SKZBJDITUVIKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-2-3-14-31(15-12-29)26(33)19-32-18-23(20-7-10-25-21(17-20)11-16-36-25)27(28(34)35)24(32)9-8-22-6-4-5-13-30-22/h4-7,10,13,17,23-24,27H,2-3,8-9,11-12,14-16,18-19,29H2,1H3,(H,34,35).

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

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 494.64 g/mol, XLogP of 2.71, 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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).