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

C26H36N4O5 — CID 20830059

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

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830059) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830059
• Molecular Formula: C26H36N4O5
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.27
• IUPAC Name: 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ncco1
• InChI: InChI=1S/C26H36N4O5/c1-2-3-11-29(12-9-27)24(31)17-30-16-20(18-4-6-22-19(15-18)8-13-34-22)25(26(32)33)21(30)5-7-23-28-10-14-35-23/h4,6,10,14-15,20-21,25H,2-3,5,7-9,11-13,16-17,27H2,1H3,(H,32,33)
• InChIKey: DVDNRSLRXLLVAX-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 122.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830059) is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-oxazol-2-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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ncco1.

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

The InChIKey is DVDNRSLRXLLVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-2-3-11-29(12-9-27)24(31)17-30-16-20(18-4-6-22-19(15-18)8-13-34-22)25(26(32)33)21(30)5-7-23-28-10-14-35-23/h4,6,10,14-15,20-21,25H,2-3,5,7-9,11-13,16-17,27H2,1H3,(H,32,33).

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

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 484.60 g/mol, XLogP of 2.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).