4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C27H39N3O8 — CID 20870228

About 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20870228) has the molecular formula C27H39N3O8 and a molecular weight of 533.62 g/mol. Its IUPAC name is 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20870228
• Molecular Formula: C27H39N3O8
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.27
• IUPAC Name: 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCN1CCCC1=O
• InChI: InChI=1S/C27H39N3O8/c1-4-9-30(38-12-5-2)24(32)16-29-15-19(18-13-21(35-3)26-22(14-18)36-17-37-26)25(27(33)34)20(29)8-11-28-10-6-7-23(28)31/h13-14,19-20,25H,4-12,15-17H2,1-3H3,(H,33,34)
• InChIKey: ODOPTOYRJBTQQG-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20870228) is 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCN1CCCC1=O.

What is the InChIKey of 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ODOPTOYRJBTQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O8/c1-4-9-30(38-12-5-2)24(32)16-29-15-19(18-13-21(35-3)26-22(14-18)36-17-37-26)25(27(33)34)20(29)8-11-28-10-6-7-23(28)31/h13-14,19-20,25H,4-12,15-17H2,1-3H3,(H,33,34).

What are the key properties of 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 533.62 g/mol, XLogP of 2.49, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20870228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).