3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium

C31H50N3O5+ — CID 54461376

About 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium

3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium (PubChem CID 54461376) has the molecular formula C31H50N3O5+ and a molecular weight of 544.76 g/mol. Its IUPAC name is 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
• PubChem CID: 54461376
• Molecular Formula: C31H50N3O5+
• Molecular Weight: 544.76 g/mol
• Exact Mass: 544.37
• IUPAC Name: 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
• SMILES: CC=CC(C)(C)C[C@H]1C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCC[N+](C)(C)C
• InChI: InChI=1S/C31H49N3O5/c1-8-10-15-32(16-11-17-34(5,6)7)28(35)21-33-20-24(23-12-13-26-27(18-23)39-22-38-26)29(30(36)37)25(33)19-31(3,4)14-9-2/h9,12-14,18,24-25,29H,8,10-11,15-17,19-22H2,1-7H3/p+1/t24-,25+,29?/m1/s1
• InChIKey: XBVVKJRJJQDEMR-SYXMPNKISA-O
• XLogP: 4.60
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.76
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium?

The IUPAC name of 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium (CID 54461376) is 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium.

What is the SMILES notation for 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium?

The canonical SMILES for 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium is CC=CC(C)(C)C[C@H]1C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCC[N+](C)(C)C.

What is the InChIKey of 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium?

The InChIKey is XBVVKJRJJQDEMR-SYXMPNKISA-O. The full InChI is InChI=1S/C31H49N3O5/c1-8-10-15-32(16-11-17-34(5,6)7)28(35)21-33-20-24(23-12-13-26-27(18-23)39-22-38-26)29(30(36)37)25(33)19-31(3,4)14-9-2/h9,12-14,18,24-25,29H,8,10-11,15-17,19-22H2,1-7H3/p+1/t24-,25+,29?/m1/s1.

What are the key properties of 3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium?

3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium has a molecular weight of 544.76 g/mol, XLogP of 4.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium is sourced from PubChem (CID 54461376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).