2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C31H40N2O9 — CID 20869841

About 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 20869841) has the molecular formula C31H40N2O9 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20869841
• Molecular Formula: C31H40N2O9
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.27
• IUPAC Name: 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCc1cccc2c1OCO2
• InChI: InChI=1S/C31H40N2O9/c1-3-4-11-32(12-6-13-34)27(35)17-33-16-22(21-14-25(38-2)30-26(15-21)40-19-42-30)28(31(36)37)23(33)10-9-20-7-5-8-24-29(20)41-18-39-24/h5,7-8,14-15,22-23,28,34H,3-4,6,9-13,16-19H2,1-2H3,(H,36,37)
• InChIKey: BMUMSQVYMKBBEU-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 20869841) is 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCc1cccc2c1OCO2.

What is the InChIKey of 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is BMUMSQVYMKBBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O9/c1-3-4-11-32(12-6-13-34)27(35)17-33-16-22(21-14-25(38-2)30-26(15-21)40-19-42-30)28(31(36)37)23(33)10-9-20-7-5-8-24-29(20)41-18-39-24/h5,7-8,14-15,22-23,28,34H,3-4,6,9-13,16-19H2,1-2H3,(H,36,37).

What are the key properties of 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 584.67 g/mol, XLogP of 3.27, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20869841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).