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

C33H39N3O6 — CID 20830738

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

1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830738) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830738
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCOc1ccccc1OC)c1cccnc1
• InChI: InChI=1S/C33H39N3O6/c1-3-4-16-36(25-8-7-15-34-20-25)31(37)22-35-21-26(23-11-12-28-24(19-23)13-17-41-28)32(33(38)39)27(35)14-18-42-30-10-6-5-9-29(30)40-2/h5-12,15,19-20,26-27,32H,3-4,13-14,16-18,21-22H2,1-2H3,(H,38,39)
• InChIKey: VRBRXQMSZMCTFQ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 20830738) is 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCOc1ccccc1OC)c1cccnc1.

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

The InChIKey is VRBRXQMSZMCTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-3-4-16-36(25-8-7-15-34-20-25)31(37)22-35-21-26(23-11-12-28-24(19-23)13-17-41-28)32(33(38)39)27(35)14-18-42-30-10-6-5-9-29(30)40-2/h5-12,15,19-20,26-27,32H,3-4,13-14,16-18,21-22H2,1-2H3,(H,38,39).

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

1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 573.69 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).