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

C32H45N3O5 — CID 20830609

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

1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830609) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830609
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1Cc1ccccc1OC
• InChI: InChI=1S/C32H45N3O5/c1-5-6-16-34(17-9-15-33(2)3)30(36)22-35-21-26(23-12-13-29-25(19-23)14-18-40-29)31(32(37)38)27(35)20-24-10-7-8-11-28(24)39-4/h7-8,10-13,19,26-27,31H,5-6,9,14-18,20-22H2,1-4H3,(H,37,38)
• InChIKey: DHKYPAOIORUTIJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 82.55 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	551.73
LogP ≤ 5	3.92
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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 20830609) is 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenyl)methyl]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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1Cc1ccccc1OC.

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

The InChIKey is DHKYPAOIORUTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-5-6-16-34(17-9-15-33(2)3)30(36)22-35-21-26(23-12-13-29-25(19-23)14-18-40-29)31(32(37)38)27(35)20-24-10-7-8-11-28(24)39-4/h7-8,10-13,19,26-27,31H,5-6,9,14-18,20-22H2,1-4H3,(H,37,38).

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-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?

1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 551.73 g/mol, XLogP of 3.92, 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-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).