(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C31H38N4O6+2 — CID 91185629

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 91185629) has the molecular formula C31H38N4O6+2 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 91185629
• Molecular Formula: C31H38N4O6+2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC[N+]1=CC=CCC1=O)c1ccc[n+](C)c1
• InChI: InChI=1S/C31H37N4O6/c1-3-4-15-35(23-8-7-13-32(2)18-23)29(37)20-34-19-24(22-10-11-26-27(17-22)41-21-40-26)30(31(38)39)25(34)12-16-33-14-6-5-9-28(33)36/h5-8,10-11,13-14,17-18,24-25,30H,3-4,9,12,15-16,19-21H2,1-2H3/q+1/p+1/t24-,25+,30-/m1/s1
• InChIKey: BAMOTIRWSHDYQQ-UNHDOIQYSA-O
• XLogP: 2.50
• TPSA: 103.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	2.50
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)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 91185629) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC[N+]1=CC=CCC1=O)c1ccc[n+](C)c1.

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

The InChIKey is BAMOTIRWSHDYQQ-UNHDOIQYSA-O. The full InChI is InChI=1S/C31H37N4O6/c1-3-4-15-35(23-8-7-13-32(2)18-23)29(37)20-34-19-24(22-10-11-26-27(17-22)41-21-40-26)30(31(38)39)25(34)12-16-33-14-6-5-9-28(33)36/h5-8,10-11,13-14,17-18,24-25,30H,3-4,9,12,15-16,19-21H2,1-2H3/q+1/p+1/t24-,25+,30-/m1/s1.

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 562.67 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxo-3H-pyridin-1-ium-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91185629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).