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

C27H44N4O7S — CID 20870414

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

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20870414) has the molecular formula C27H44N4O7S and a molecular weight of 568.74 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20870414
• Molecular Formula: C27H44N4O7S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.29
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCNS(C)(=O)=O
• InChI: InChI=1S/C27H44N4O7S/c1-5-6-14-30(15-8-7-13-29(2)3)25(32)18-31-17-21(20-9-10-23-24(16-20)38-19-37-23)26(27(33)34)22(31)11-12-28-39(4,35)36/h9-10,16,21-22,26,28H,5-8,11-15,17-19H2,1-4H3,(H,33,34)
• InChIKey: PVAJNSZDDIIQQA-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
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-(methanesulfonamido)ethyl]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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid (CID 20870414) is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]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-(methanesulfonamido)ethyl]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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCNS(C)(=O)=O.

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

The InChIKey is PVAJNSZDDIIQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O7S/c1-5-6-14-30(15-8-7-13-29(2)3)25(32)18-31-17-21(20-9-10-23-24(16-20)38-19-37-23)26(27(33)34)22(31)11-12-28-39(4,35)36/h9-10,16,21-22,26,28H,5-8,11-15,17-19H2,1-4H3,(H,33,34).

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

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 568.74 g/mol, XLogP of 1.79, 16 rotatable bonds, 2 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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20870414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).