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

C37H48N3O7+ — CID 54080325

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

[3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (PubChem CID 54080325) has the molecular formula C37H48N3O7+ and a molecular weight of 646.81 g/mol. Its IUPAC name is [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• PubChem CID: 54080325
• Molecular Formula: C37H48N3O7+
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.35
• IUPAC Name: [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCOc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C37H47N3O7/c1-6-7-18-39(28-12-10-11-26(20-28)24-40(2,3)4)35(41)23-38-22-29(27-15-16-33-34(21-27)47-25-46-33)36(37(42)43)30(38)17-19-45-32-14-9-8-13-31(32)44-5/h8-16,20-21,29-30,36H,6-7,17-19,22-25H2,1-5H3/p+1/t29-,30+,36?/m1/s1
• InChIKey: MMQKDDMPHMGSOE-NBLNVTCYSA-O
• XLogP: 5.40
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (CID 54080325) is [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

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

The canonical SMILES for [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCOc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1.

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

The InChIKey is MMQKDDMPHMGSOE-NBLNVTCYSA-O. The full InChI is InChI=1S/C37H47N3O7/c1-6-7-18-39(28-12-10-11-26(20-28)24-40(2,3)4)35(41)23-38-22-29(27-15-16-33-34(21-27)47-25-46-33)36(37(42)43)30(38)17-19-45-32-14-9-8-13-31(32)44-5/h8-16,20-21,29-30,36H,6-7,17-19,22-25H2,1-5H3/p+1/t29-,30+,36?/m1/s1.

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

[3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium has a molecular weight of 646.81 g/mol, XLogP of 5.40, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 54080325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).