(2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid

C31H44N3O6+ — CID 54092875

About (2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 54092875) has the molecular formula C31H44N3O6+ and a molecular weight of 554.71 g/mol. Its IUPAC name is (2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54092875
• Molecular Formula: C31H44N3O6+
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.32
• IUPAC Name: (2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CC(C)CCC)c1ccc[n+](C)c1
• InChI: InChI=1S/C31H43N3O6/c1-6-8-13-34(23-11-9-12-32(4)17-23)28(35)19-33-18-24(29(31(36)37)25(33)14-21(3)10-7-2)22-15-26(38-5)30-27(16-22)39-20-40-30/h9,11-12,15-17,21,24-25,29H,6-8,10,13-14,18-20H2,1-5H3/p+1/t21?,24-,25+,29?/m1/s1
• InChIKey: MVBQZOHXNAHJKA-BUHLBGKYSA-O
• XLogP: 4.38
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	4.38
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)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid (CID 54092875) is (2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CC(C)CCC)c1ccc[n+](C)c1.

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

The InChIKey is MVBQZOHXNAHJKA-BUHLBGKYSA-O. The full InChI is InChI=1S/C31H43N3O6/c1-6-8-13-34(23-11-9-12-32(4)17-23)28(35)19-33-18-24(29(31(36)37)25(33)14-21(3)10-7-2)22-15-26(38-5)30-27(16-22)39-20-40-30/h9,11-12,15-17,21,24-25,29H,6-8,10,13-14,18-20H2,1-5H3/p+1/t21?,24-,25+,29?/m1/s1.

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

(2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 554.71 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54092875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).