3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium

C30H45N4O7+ — CID 20869887

About 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium

3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium (PubChem CID 20869887) has the molecular formula C30H45N4O7+ and a molecular weight of 573.71 g/mol. Its IUPAC name is 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
• PubChem CID: 20869887
• Molecular Formula: C30H45N4O7+
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.33
• IUPAC Name: 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN1C(=O)CCC1=O
• InChI: InChI=1S/C30H44N4O7/c1-5-6-13-31(14-7-16-34(2,3)4)28(37)19-32-18-22(21-8-9-24-25(17-21)41-20-40-24)29(30(38)39)23(32)12-15-33-26(35)10-11-27(33)36/h8-9,17,22-23,29H,5-7,10-16,18-20H2,1-4H3/p+1
• InChIKey: FGVRJRDJLJYUIQ-UHFFFAOYSA-O
• XLogP: 2.15
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium?

The IUPAC name of 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium (CID 20869887) is 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium.

What is the SMILES notation for 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium?

The canonical SMILES for 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN1C(=O)CCC1=O.

What is the InChIKey of 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium?

The InChIKey is FGVRJRDJLJYUIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H44N4O7/c1-5-6-13-31(14-7-16-34(2,3)4)28(37)19-32-18-22(21-8-9-24-25(17-21)41-20-40-24)29(30(38)39)23(32)12-15-33-26(35)10-11-27(33)36/h8-9,17,22-23,29H,5-7,10-16,18-20H2,1-4H3/p+1.

What are the key properties of 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium?

3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium has a molecular weight of 573.71 g/mol, XLogP of 2.15, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium is sourced from PubChem (CID 20869887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).