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

C32H46N3O6+ — CID 58848980

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

(2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 58848980) has the molecular formula C32H46N3O6+ and a molecular weight of 568.74 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848980
• Molecular Formula: C32H46N3O6+
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.34
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC)c1ccc[n+](C)c1
• InChI: InChI=1S/C32H45N3O6/c1-7-9-14-35(23-11-10-13-33(5)18-23)28(36)20-34-19-24(22-15-26(39-6)30-27(16-22)40-21-41-30)29(31(37)38)25(34)17-32(3,4)12-8-2/h10-11,13,15-16,18,24-25,29H,7-9,12,14,17,19-21H2,1-6H3/p+1/t24-,25+,29-/m1/s1
• InChIKey: FSKROGGJLUVLKY-BEYSDYMESA-O
• XLogP: 4.77
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	4.77
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,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 58848980) is (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

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

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

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

The InChIKey is FSKROGGJLUVLKY-BEYSDYMESA-O. The full InChI is InChI=1S/C32H45N3O6/c1-7-9-14-35(23-11-10-13-33(5)18-23)28(36)20-34-19-24(22-15-26(39-6)30-27(16-22)40-21-41-30)29(31(37)38)25(34)17-32(3,4)12-8-2/h10-11,13,15-16,18,24-25,29H,7-9,12,14,17,19-21H2,1-6H3/p+1/t24-,25+,29-/m1/s1.

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

(2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 568.74 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).