4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium

C33H52N5O8+ — CID 54221295

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

4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (PubChem CID 54221295) has the molecular formula C33H52N5O8+ and a molecular weight of 646.81 g/mol. Its IUPAC name is 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• PubChem CID: 54221295
• Molecular Formula: C33H52N5O8+
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.38
• IUPAC Name: 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CCC(=O)N(C)C1=O
• InChI: InChI=1S/C33H51N5O8/c1-7-8-13-35(14-9-10-17-38(3,4)5)29(40)21-37-20-24(23-18-26(44-6)31-27(19-23)45-22-46-31)30(32(41)42)25(37)11-15-36-16-12-28(39)34(2)33(36)43/h18-19,24-25,30H,7-17,20-22H2,1-6H3/p+1/t24-,25+,30?/m1/s1
• InChIKey: QCTUVNSDNPSNCL-SVYDGNIISA-O
• XLogP: 2.68
• TPSA: 129.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (CID 54221295) is 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

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

The canonical SMILES for 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CCC(=O)N(C)C1=O.

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

The InChIKey is QCTUVNSDNPSNCL-SVYDGNIISA-O. The full InChI is InChI=1S/C33H51N5O8/c1-7-8-13-35(14-9-10-17-38(3,4)5)29(40)21-37-20-24(23-18-26(44-6)31-27(19-23)45-22-46-31)30(32(41)42)25(37)11-15-36-16-12-28(39)34(2)33(36)43/h18-19,24-25,30H,7-17,20-22H2,1-6H3/p+1/t24-,25+,30?/m1/s1.

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

4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium has a molecular weight of 646.81 g/mol, XLogP of 2.68, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 54221295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).