4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium

C30H46N5O5+ — CID 58848364

About 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium

4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (PubChem CID 58848364) has the molecular formula C30H46N5O5+ and a molecular weight of 556.73 g/mol. Its IUPAC name is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• PubChem CID: 58848364
• Molecular Formula: C30H46N5O5+
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.35
• IUPAC Name: 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccnc1
• InChI: InChI=1S/C30H45N5O5/c1-5-6-13-33(14-7-8-17-35(2,3)4)28(36)20-34-19-24(23-9-10-26-27(18-23)40-22-39-26)29(30(37)38)25(34)11-15-32-16-12-31-21-32/h9-10,12,16,18,21,24-25,29H,5-8,11,13-15,17,19-20,22H2,1-4H3/p+1/t24-,25+,29-/m1/s1
• InChIKey: KCLYVDXFEOJJGF-BEYSDYMESA-O
• XLogP: 3.29
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

The IUPAC name of 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (CID 58848364) is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

What is the SMILES notation for 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

The canonical SMILES for 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccnc1.

What is the InChIKey of 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

The InChIKey is KCLYVDXFEOJJGF-BEYSDYMESA-O. The full InChI is InChI=1S/C30H45N5O5/c1-5-6-13-33(14-7-8-17-35(2,3)4)28(36)20-34-19-24(23-9-10-26-27(18-23)40-22-39-26)29(30(37)38)25(34)11-15-32-16-12-31-21-32/h9-10,12,16,18,21,24-25,29H,5-8,11,13-15,17,19-20,22H2,1-4H3/p+1/t24-,25+,29-/m1/s1.

What are the key properties of 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium has a molecular weight of 556.73 g/mol, XLogP of 3.29, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-imidazol-1-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is sourced from PubChem (CID 58848364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).