4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

C30H43N5O5 — CID 20870418

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

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 20870418) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20870418
• Molecular Formula: C30H43N5O5
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.33
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCc1ccncn1
• InChI: InChI=1S/C30H43N5O5/c1-4-5-15-34(16-7-6-14-33(2)3)28(36)19-35-18-24(22-8-11-26-27(17-22)40-21-39-26)29(30(37)38)25(35)10-9-23-12-13-31-20-32-23/h8,11-13,17,20,24-25,29H,4-7,9-10,14-16,18-19,21H2,1-3H3,(H,37,38)
• InChIKey: OVFPKPBDJMJTPA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (CID 20870418) is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCc1ccncn1.

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

The InChIKey is OVFPKPBDJMJTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-4-5-15-34(16-7-6-14-33(2)3)28(36)19-35-18-24(22-8-11-26-27(17-22)40-21-39-26)29(30(37)38)25(35)10-9-23-12-13-31-20-32-23/h8,11-13,17,20,24-25,29H,4-7,9-10,14-16,18-19,21H2,1-3H3,(H,37,38).

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

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 553.70 g/mol, XLogP of 3.28, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20870418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).