1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C28H37N3O6 — CID 11497154

About 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 11497154) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 11497154
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
• InChI: InChI=1S/C28H37N3O6/c1-3-4-13-30(14-5-12-29)25(32)17-31-16-22(20-8-11-23-24(15-20)37-18-36-23)26(28(33)34)27(31)19-6-9-21(35-2)10-7-19/h6-11,15,22,26-27H,3-5,12-14,16-18,29H2,1-2H3,(H,33,34)
• InChIKey: PYALAEWCUSTJQF-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 11497154) is 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1.

What is the InChIKey of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is PYALAEWCUSTJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-3-4-13-30(14-5-12-29)25(32)17-31-16-22(20-8-11-23-24(15-20)37-18-36-23)26(28(33)34)27(31)19-6-9-21(35-2)10-7-19/h6-11,15,22,26-27H,3-5,12-14,16-18,29H2,1-2H3,(H,33,34).

What are the key properties of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11497154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).