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

C34H56N3O6+ — CID 58847635

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

4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (PubChem CID 58847635) has the molecular formula C34H56N3O6+ and a molecular weight of 602.84 g/mol. Its IUPAC name is 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• PubChem CID: 58847635
• Molecular Formula: C34H56N3O6+
• Molecular Weight: 602.84 g/mol
• Exact Mass: 602.42
• IUPAC Name: 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)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@@H](C(=O)O)[C@@H]1CC(C)(C)C=C(C)C
• InChI: InChI=1S/C34H55N3O6/c1-10-11-14-35(15-12-13-16-37(6,7)8)30(38)22-36-21-26(25-17-28(41-9)32-29(18-25)42-23-43-32)31(33(39)40)27(36)20-34(4,5)19-24(2)3/h17-19,26-27,31H,10-16,20-23H2,1-9H3/p+1/t26-,27+,31-/m1/s1
• InChIKey: DPNYDWIRDWLYKU-FMVCKAMOSA-O
• XLogP: 5.39
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.84
LogP ≤ 5	5.39
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (CID 58847635) is 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

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

The canonical SMILES for 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)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@@H](C(=O)O)[C@@H]1CC(C)(C)C=C(C)C.

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

The InChIKey is DPNYDWIRDWLYKU-FMVCKAMOSA-O. The full InChI is InChI=1S/C34H55N3O6/c1-10-11-14-35(15-12-13-16-37(6,7)8)30(38)22-36-21-26(25-17-28(41-9)32-29(18-25)42-23-43-32)31(33(39)40)27(36)20-34(4,5)19-24(2)3/h17-19,26-27,31H,10-16,20-23H2,1-9H3/p+1/t26-,27+,31-/m1/s1.

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

4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium has a molecular weight of 602.84 g/mol, XLogP of 5.39, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 58847635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).