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

C36H54N3O6+ — CID 54493334

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

[3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (PubChem CID 54493334) has the molecular formula C36H54N3O6+ and a molecular weight of 624.84 g/mol. Its IUPAC name is [3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• PubChem CID: 54493334
• Molecular Formula: C36H54N3O6+
• Molecular Weight: 624.84 g/mol
• Exact Mass: 624.40
• IUPAC Name: [3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CC(C)(C)CCC)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C36H53N3O6/c1-9-11-16-38(27-14-12-13-25(17-27)23-39(5,6)7)32(40)22-37-21-28(26-18-30(43-8)34-31(19-26)44-24-45-34)33(35(41)42)29(37)20-36(3,4)15-10-2/h12-14,17-19,28-29,33H,9-11,15-16,20-24H2,1-8H3/p+1/t28-,29+,33?/m1/s1
• InChIKey: XXIIHGLMWXTODC-GIILZSEGSA-O
• XLogP: 6.15
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.84
LogP ≤ 5	6.15
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-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (CID 54493334) is [3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

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

The canonical SMILES for [3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CC(C)(C)CCC)c1cccc(C[N+](C)(C)C)c1.

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

The InChIKey is XXIIHGLMWXTODC-GIILZSEGSA-O. The full InChI is InChI=1S/C36H53N3O6/c1-9-11-16-38(27-14-12-13-25(17-27)23-39(5,6)7)32(40)22-37-21-28(26-18-30(43-8)34-31(19-26)44-24-45-34)33(35(41)42)29(37)20-36(3,4)15-10-2/h12-14,17-19,28-29,33H,9-11,15-16,20-24H2,1-8H3/p+1/t28-,29+,33?/m1/s1.

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

[3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium has a molecular weight of 624.84 g/mol, XLogP of 6.15, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 54493334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).