3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium

C30H48N5O6+ — CID 58848379

About 3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium

3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium (PubChem CID 58848379) has the molecular formula C30H48N5O6+ and a molecular weight of 574.74 g/mol. Its IUPAC name is 3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
• PubChem CID: 58848379
• Molecular Formula: C30H48N5O6+
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.36
• IUPAC Name: 3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCN(C)C1=O
• InChI: InChI=1S/C30H47N5O6/c1-6-7-12-32(13-8-17-35(3,4)5)27(36)20-34-19-23(22-9-10-25-26(18-22)41-21-40-25)28(29(37)38)24(34)11-14-33-16-15-31(2)30(33)39/h9-10,18,23-24,28H,6-8,11-17,19-21H2,1-5H3/p+1/t23-,24+,28-/m1/s1
• InChIKey: DHERPEALICBXLZ-FMGHJNRGSA-O
• XLogP: 2.37
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium?

The IUPAC name of 3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium (CID 58848379) is 3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium.

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

The canonical SMILES for 3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCN(C)C1=O.

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

The InChIKey is DHERPEALICBXLZ-FMGHJNRGSA-O. The full InChI is InChI=1S/C30H47N5O6/c1-6-7-12-32(13-8-17-35(3,4)5)27(36)20-34-19-23(22-9-10-25-26(18-22)41-21-40-25)28(29(37)38)24(34)11-14-33-16-15-31(2)30(33)39/h9-10,18,23-24,28H,6-8,11-17,19-21H2,1-5H3/p+1/t23-,24+,28-/m1/s1.

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

3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium has a molecular weight of 574.74 g/mol, XLogP of 2.37, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium is sourced from PubChem (CID 58848379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).