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

C36H52N3O6+ — CID 58849115

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

[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (PubChem CID 58849115) has the molecular formula C36H52N3O6+ and a molecular weight of 622.83 g/mol. Its IUPAC name is [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• PubChem CID: 58849115
• Molecular Formula: C36H52N3O6+
• Molecular Weight: 622.83 g/mol
• Exact Mass: 622.39
• IUPAC Name: [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• SMILES: C/C=C/C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(CCCC)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C36H51N3O6/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/h10,12-15,17-19,28-29,33H,9,11,16,20-24H2,1-8H3/p+1/b15-10+/t28-,29+,33-/m1/s1
• InChIKey: TZAYZBQXOQEWNM-QCHFHLBJSA-O
• XLogP: 5.92
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.83
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (CID 58849115) is [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-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,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The canonical SMILES for [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is C/C=C/C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(CCCC)c1cccc(C[N+](C)(C)C)c1.

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

The InChIKey is TZAYZBQXOQEWNM-QCHFHLBJSA-O. The full InChI is InChI=1S/C36H51N3O6/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/h10,12-15,17-19,28-29,33H,9,11,16,20-24H2,1-8H3/p+1/b15-10+/t28-,29+,33-/m1/s1.

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

[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium has a molecular weight of 622.83 g/mol, XLogP of 5.92, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 58849115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).