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

C34H50N3O8+ — CID 54570906

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

4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (PubChem CID 54570906) has the molecular formula C34H50N3O8+ and a molecular weight of 628.79 g/mol. Its IUPAC name is 4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• PubChem CID: 54570906
• Molecular Formula: C34H50N3O8+
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.36
• IUPAC Name: 4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]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]1COc1ccccc1OC
• InChI: InChI=1S/C34H49N3O8/c1-7-8-15-35(16-11-12-17-37(2,3)4)31(38)21-36-20-25(24-18-29(42-6)33-30(19-24)44-23-45-33)32(34(39)40)26(36)22-43-28-14-10-9-13-27(28)41-5/h9-10,13-14,18-19,25-26,32H,7-8,11-12,15-17,20-23H2,1-6H3/p+1/t25-,26+,32?/m1/s1
• InChIKey: ZXENZZDVQWKGGD-RCVNQITKSA-O
• XLogP: 4.10
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	4.10
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-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

The IUPAC name of 4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (CID 54570906) is 4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

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

The canonical SMILES for 4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]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]1COc1ccccc1OC.

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

The InChIKey is ZXENZZDVQWKGGD-RCVNQITKSA-O. The full InChI is InChI=1S/C34H49N3O8/c1-7-8-15-35(16-11-12-17-37(2,3)4)31(38)21-36-20-25(24-18-29(42-6)33-30(19-24)44-23-45-33)32(34(39)40)26(36)22-43-28-14-10-9-13-27(28)41-5/h9-10,13-14,18-19,25-26,32H,7-8,11-12,15-17,20-23H2,1-6H3/p+1/t25-,26+,32?/m1/s1.

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

4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium has a molecular weight of 628.79 g/mol, XLogP of 4.10, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 54570906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).