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

C31H47N4O8+ — CID 20869952

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

3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 20869952) has the molecular formula C31H47N4O8+ and a molecular weight of 603.74 g/mol. Its IUPAC name is 3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 20869952
• Molecular Formula: C31H47N4O8+
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.34
• IUPAC Name: 3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCN1C(=O)CCC1=O
• InChI: InChI=1S/C31H46N4O8/c1-6-7-12-32(13-8-15-35(2,3)4)28(38)19-33-18-22(21-16-24(41-5)30-25(17-21)42-20-43-30)29(31(39)40)23(33)11-14-34-26(36)9-10-27(34)37/h16-17,22-23,29H,6-15,18-20H2,1-5H3/p+1
• InChIKey: ZZDJVJHTSOMYSC-UHFFFAOYSA-O
• XLogP: 2.16
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 20869952) is 3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

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

The canonical SMILES for 3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCN1C(=O)CCC1=O.

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

The InChIKey is ZZDJVJHTSOMYSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H46N4O8/c1-6-7-12-32(13-8-15-35(2,3)4)28(38)19-33-18-22(21-16-24(41-5)30-25(17-21)42-20-43-30)29(31(39)40)23(33)11-14-34-26(36)9-10-27(34)37/h16-17,22-23,29H,6-15,18-20H2,1-5H3/p+1.

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

3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 603.74 g/mol, XLogP of 2.16, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 20869952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).