3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

C32H49N4O6+ — CID 58848300

About 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 58848300) has the molecular formula C32H49N4O6+ and a molecular weight of 585.77 g/mol. Its IUPAC name is 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 58848300
• Molecular Formula: C32H49N4O6+
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.36
• IUPAC Name: 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C
• InChI: InChI=1S/C32H48N4O6/c1-7-8-15-34(16-10-17-36(3,4)5)29(37)21-35-20-25(23-18-27(40-6)31-28(19-23)41-22-42-31)30(32(38)39)26(35)13-12-24-11-9-14-33(24)2/h9,11,14,18-19,25-26,30H,7-8,10,12-13,15-17,20-22H2,1-6H3/p+1/t25-,26+,30-/m1/s1
• InChIKey: XKOCBRXTVKFLIW-DIIXFEDBSA-O
• XLogP: 3.59
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 58848300) is 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

What is the SMILES notation for 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The canonical SMILES for 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C.

What is the InChIKey of 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The InChIKey is XKOCBRXTVKFLIW-DIIXFEDBSA-O. The full InChI is InChI=1S/C32H48N4O6/c1-7-8-15-34(16-10-17-36(3,4)5)29(37)21-35-20-25(23-18-27(40-6)31-28(19-23)41-22-42-31)30(32(38)39)26(35)13-12-24-11-9-14-33(24)2/h9,11,14,18-19,25-26,30H,7-8,10,12-13,15-17,20-22H2,1-6H3/p+1/t25-,26+,30-/m1/s1.

What are the key properties of 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 585.77 g/mol, XLogP of 3.59, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 58848300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).