(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C32H43N4O6+ — CID 54262805

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54262805) has the molecular formula C32H43N4O6+ and a molecular weight of 579.72 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54262805
• Molecular Formula: C32H43N4O6+
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.32
• IUPAC Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O)c1ccc[n+](C)c1
• InChI: InChI=1S/C32H42N4O6/c1-5-6-13-36(23-8-7-12-33(4)17-23)29(38)19-35-18-24(22-9-10-26-27(15-22)42-21-41-26)30(31(39)40)25(35)11-14-34-20-32(2,3)16-28(34)37/h7-10,12,15,17,24-25,30H,5-6,11,13-14,16,18-21H2,1-4H3/p+1/t24-,25+,30?/m1/s1
• InChIKey: RERMMOZBIMULNO-SVYDGNIISA-O
• XLogP: 3.19
• TPSA: 103.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54262805) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O)c1ccc[n+](C)c1.

What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is RERMMOZBIMULNO-SVYDGNIISA-O. The full InChI is InChI=1S/C32H42N4O6/c1-5-6-13-36(23-8-7-12-33(4)17-23)29(38)19-35-18-24(22-9-10-26-27(15-22)42-21-41-26)30(31(39)40)25(35)11-14-34-20-32(2,3)16-28(34)37/h7-10,12,15,17,24-25,30H,5-6,11,13-14,16,18-21H2,1-4H3/p+1/t24-,25+,30?/m1/s1.

What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 579.72 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54262805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).