4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium

C32H52N3O6+ — CID 54046531

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

4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (PubChem CID 54046531) has the molecular formula C32H52N3O6+ and a molecular weight of 574.78 g/mol. Its IUPAC name is 4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• PubChem CID: 54046531
• Molecular Formula: C32H52N3O6+
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.39
• IUPAC Name: 4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCC1CCCCO1
• InChI: InChI=1S/C32H51N3O6/c1-5-6-16-33(17-8-9-18-35(2,3)4)30(36)22-34-21-26(24-12-15-28-29(20-24)41-23-40-28)31(32(37)38)27(34)14-13-25-11-7-10-19-39-25/h12,15,20,25-27,31H,5-11,13-14,16-19,21-23H2,1-4H3/p+1/t25?,26-,27+,31?/m1/s1
• InChIKey: LPYICTJAWNJZRC-YIORGNESSA-O
• XLogP: 4.35
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

The IUPAC name of 4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (CID 54046531) is 4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

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

The canonical SMILES for 4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCC1CCCCO1.

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

The InChIKey is LPYICTJAWNJZRC-YIORGNESSA-O. The full InChI is InChI=1S/C32H51N3O6/c1-5-6-16-33(17-8-9-18-35(2,3)4)30(36)22-34-21-26(24-12-15-28-29(20-24)41-23-40-28)31(32(37)38)27(34)14-13-25-11-7-10-19-39-25/h12,15,20,25-27,31H,5-11,13-14,16-19,21-23H2,1-4H3/p+1/t25?,26-,27+,31?/m1/s1.

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

4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium has a molecular weight of 574.78 g/mol, XLogP of 4.35, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is sourced from PubChem (CID 54046531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).