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

C28H43N3O6 — CID 20869780

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

2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 20869780) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20869780
• Molecular Formula: C28H43N3O6
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.32
• IUPAC Name: 2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN(CC)C(C)=O
• InChI: InChI=1S/C28H43N3O6/c1-4-6-12-30(13-7-15-32)26(34)19-31-18-23(21-8-9-25-22(17-21)11-16-37-25)27(28(35)36)24(31)10-14-29(5-2)20(3)33/h8-9,17,23-24,27,32H,4-7,10-16,18-19H2,1-3H3,(H,35,36)
• InChIKey: YABDXTXKVKKWBW-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (CID 20869780) is 2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN(CC)C(C)=O.

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

The InChIKey is YABDXTXKVKKWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-4-6-12-30(13-7-15-32)26(34)19-31-18-23(21-8-9-25-22(17-21)11-16-37-25)27(28(35)36)24(31)10-14-29(5-2)20(3)33/h8-9,17,23-24,27,32H,4-7,10-16,18-19H2,1-3H3,(H,35,36).

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

2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 517.67 g/mol, XLogP of 2.36, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20869780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).