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

C31H39N4O8+ — CID 71107796

About (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 71107796) has the molecular formula C31H39N4O8+ and a molecular weight of 595.67 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107796
• Molecular Formula: C31H39N4O8+
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.28
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)CCC1=O)c1ccc[n+](C)c1
• InChI: InChI=1S/C31H38N4O8/c1-3-4-11-34(22-6-5-10-32(2)15-22)28(39)17-33-16-23(20-13-21(18-36)30-25(14-20)42-19-43-30)29(31(40)41)24(33)9-12-35-26(37)7-8-27(35)38/h5-6,10,13-15,23-24,29,36H,3-4,7-9,11-12,16-19H2,1-2H3/p+1/t23-,24+,29-/m1/s1
• InChIKey: WMTODUYLFRTODO-UAABGXCFSA-O
• XLogP: 1.57
• TPSA: 140.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (CID 71107796) is (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)CCC1=O)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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?

The InChIKey is WMTODUYLFRTODO-UAABGXCFSA-O. The full InChI is InChI=1S/C31H38N4O8/c1-3-4-11-34(22-6-5-10-32(2)15-22)28(39)17-33-16-23(20-13-21(18-36)30-25(14-20)42-19-43-30)29(31(40)41)24(33)9-12-35-26(37)7-8-27(35)38/h5-6,10,13-15,23-24,29,36H,3-4,7-9,11-12,16-19H2,1-2H3/p+1/t23-,24+,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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 595.67 g/mol, XLogP of 1.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).