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

C33H38N3O7+ — CID 58848036

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848036) has the molecular formula C33H38N3O7+ and a molecular weight of 588.68 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848036
• Molecular Formula: C33H38N3O7+
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.27
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2)c1ccc[n+](C)c1
• InChI: InChI=1S/C33H37N3O7/c1-3-4-15-36(24-8-6-14-34(2)17-24)30(37)19-35-18-25(23-11-13-27-29(16-23)42-20-40-27)31(33(38)39)26(35)12-10-22-7-5-9-28-32(22)43-21-41-28/h5-9,11,13-14,16-17,25-26,31H,3-4,10,12,15,18-21H2,1-2H3/p+1/t25-,26+,31-/m1/s1
• InChIKey: HURALNLCUWXHAI-BIWUZHOCSA-O
• XLogP: 3.90
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 58848036) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2)c1ccc[n+](C)c1.

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

The InChIKey is HURALNLCUWXHAI-BIWUZHOCSA-O. The full InChI is InChI=1S/C33H37N3O7/c1-3-4-15-36(24-8-6-14-34(2)17-24)30(37)19-35-18-25(23-11-13-27-29(16-23)42-20-40-27)31(33(38)39)26(35)12-10-22-7-5-9-28-32(22)43-21-41-28/h5-9,11,13-14,16-17,25-26,31H,3-4,10,12,15,18-21H2,1-2H3/p+1/t25-,26+,31-/m1/s1.

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 588.68 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).