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

C31H48N4O5 — CID 20830594

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

1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830594) has the molecular formula C31H48N4O5 and a molecular weight of 556.75 g/mol. Its IUPAC name is 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830594
• Molecular Formula: C31H48N4O5
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.36
• IUPAC Name: 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCCCC1=O
• InChI: InChI=1S/C31H48N4O5/c1-4-5-15-33(17-8-14-32(2)3)29(37)22-35-21-25(23-10-11-27-24(20-23)13-19-40-27)30(31(38)39)26(35)12-18-34-16-7-6-9-28(34)36/h10-11,20,25-26,30H,4-9,12-19,21-22H2,1-3H3,(H,38,39)
• InChIKey: XXLDSKUCJKYJKH-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830594) is 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCCCC1=O.

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

The InChIKey is XXLDSKUCJKYJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O5/c1-4-5-15-33(17-8-14-32(2)3)29(37)22-35-21-25(23-10-11-27-24(20-23)13-19-40-27)30(31(38)39)26(35)12-18-34-16-7-6-9-28(34)36/h10-11,20,25-26,30H,4-9,12-19,21-22H2,1-3H3,(H,38,39).

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

1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 556.75 g/mol, XLogP of 3.07, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).