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

C29H40N4O4 — CID 20830276

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

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 20830276) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 1-[2-[3-aminopropyl(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-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20830276
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ccccn1
• InChI: InChI=1S/C29H40N4O4/c1-2-3-15-32(16-6-13-30)27(34)20-33-19-24(21-8-11-26-22(18-21)12-17-37-26)28(29(35)36)25(33)10-9-23-7-4-5-14-31-23/h4-5,7-8,11,14,18,24-25,28H,2-3,6,9-10,12-13,15-17,19-20,30H2,1H3,(H,35,36)
• InChIKey: IFYLIPIBKRZWEL-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-aminopropyl(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-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 20830276) is 1-[2-[3-aminopropyl(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-[3-aminopropyl(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-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ccccn1.

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

The InChIKey is IFYLIPIBKRZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-2-3-15-32(16-6-13-30)27(34)20-33-19-24(21-8-11-26-22(18-21)12-17-37-26)28(29(35)36)25(33)10-9-23-7-4-5-14-31-23/h4-5,7-8,11,14,18,24-25,28H,2-3,6,9-10,12-13,15-17,19-20,30H2,1H3,(H,35,36).

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

1-[2-[3-aminopropyl(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 508.66 g/mol, XLogP of 3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-aminopropyl(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 20830276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).