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

C30H41N4O7+ — CID 71107695

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

(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 71107695) has the molecular formula C30H41N4O7+ and a molecular weight of 569.68 g/mol. Its IUPAC name is (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107695
• Molecular Formula: C30H41N4O7+
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.30
• IUPAC Name: (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-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]1CCN(C)C(C)=O)c1ccc[n+](C)c1
• InChI: InChI=1S/C30H40N4O7/c1-5-6-11-34(23-8-7-10-31(3)15-23)27(37)17-33-16-24(21-13-22(18-35)29-26(14-21)40-19-41-29)28(30(38)39)25(33)9-12-32(4)20(2)36/h7-8,10,13-15,24-25,28,35H,5-6,9,11-12,16-19H2,1-4H3/p+1/t24-,25+,28-/m1/s1
• InChIKey: VTDIPKIJAKRDMA-CERRFVOPSA-O
• XLogP: 1.90
• TPSA: 123.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
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)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (CID 71107695) is (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-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]1CCN(C)C(C)=O)c1ccc[n+](C)c1.

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

The InChIKey is VTDIPKIJAKRDMA-CERRFVOPSA-O. The full InChI is InChI=1S/C30H40N4O7/c1-5-6-11-34(23-8-7-10-31(3)15-23)27(37)17-33-16-24(21-13-22(18-35)29-26(14-21)40-19-41-29)28(30(38)39)25(33)9-12-32(4)20(2)36/h7-8,10,13-15,24-25,28,35H,5-6,9,11-12,16-19H2,1-4H3/p+1/t24-,25+,28-/m1/s1.

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

(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 569.68 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).