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

C31H46N5O6+ — CID 58848993

About 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 58848993) has the molecular formula C31H46N5O6+ and a molecular weight of 584.74 g/mol. Its IUPAC name is 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 58848993
• Molecular Formula: C31H46N5O6+
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.34
• IUPAC Name: 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)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]1CCc1ncccn1
• InChI: InChI=1S/C31H45N5O6/c1-6-7-14-34(15-9-16-36(2,3)4)28(37)20-35-19-23(22-17-25(40-5)30-26(18-22)41-21-42-30)29(31(38)39)24(35)10-11-27-32-12-8-13-33-27/h8,12-13,17-18,23-24,29H,6-7,9-11,14-16,19-21H2,1-5H3/p+1/t23-,24+,29-/m1/s1
• InChIKey: LHFFOLYEZITNSF-UAABGXCFSA-O
• XLogP: 3.04
• TPSA: 114.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 58848993) is 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)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]1CCc1ncccn1.

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

The InChIKey is LHFFOLYEZITNSF-UAABGXCFSA-O. The full InChI is InChI=1S/C31H45N5O6/c1-6-7-14-34(15-9-16-36(2,3)4)28(37)20-35-19-23(22-17-25(40-5)30-26(18-22)41-21-42-30)29(31(38)39)24(35)10-11-27-32-12-8-13-33-27/h8,12-13,17-18,23-24,29H,6-7,9-11,14-16,19-21H2,1-5H3/p+1/t23-,24+,29-/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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 584.74 g/mol, XLogP of 3.04, 15 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 58848993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).