3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

C32H50N5O6+ — CID 20870005

About 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 20870005) has the molecular formula C32H50N5O6+ and a molecular weight of 600.78 g/mol. Its IUPAC name is 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 20870005
• Molecular Formula: C32H50N5O6+
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.38
• IUPAC Name: 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCC(=O)N(C)C1=O
• InChI: InChI=1S/C32H49N5O6/c1-6-7-14-34(15-8-18-37(3,4)5)29(39)22-36-21-25(23-9-10-27-24(20-23)13-19-43-27)30(31(40)41)26(36)11-16-35-17-12-28(38)33(2)32(35)42/h9-10,20,25-26,30H,6-8,11-19,21-22H2,1-5H3/p+1
• InChIKey: ABKPNHRSXXMMDW-UHFFFAOYSA-O
• XLogP: 2.49
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 20870005) is 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

What is the SMILES notation for 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The canonical SMILES for 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCC(=O)N(C)C1=O.

What is the InChIKey of 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The InChIKey is ABKPNHRSXXMMDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H49N5O6/c1-6-7-14-34(15-8-18-37(3,4)5)29(39)22-36-21-25(23-9-10-27-24(20-23)13-19-43-27)30(31(40)41)26(36)11-16-35-17-12-28(38)33(2)32(35)42/h9-10,20,25-26,30H,6-8,11-19,21-22H2,1-5H3/p+1.

What are the key properties of 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 600.78 g/mol, XLogP of 2.49, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 20870005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).