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

C31H47N4O7+ — CID 58847785

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

4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (PubChem CID 58847785) has the molecular formula C31H47N4O7+ and a molecular weight of 587.74 g/mol. Its IUPAC name is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]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-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• PubChem CID: 58847785
• Molecular Formula: C31H47N4O7+
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.34
• IUPAC Name: 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]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]1CCN1C(=O)CCC1=O
• InChI: InChI=1S/C31H46N4O7/c1-5-6-14-32(15-7-8-17-35(2,3)4)29(38)20-33-19-23(22-9-10-25-26(18-22)42-21-41-25)30(31(39)40)24(33)13-16-34-27(36)11-12-28(34)37/h9-10,18,23-24,30H,5-8,11-17,19-21H2,1-4H3/p+1/t23-,24+,30-/m1/s1
• InChIKey: AXMJNQZWBOMCIY-FSGGQHMVSA-O
• XLogP: 2.54
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	2.54
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': 'phthalimide', '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-(2,5-dioxopyrrolidin-1-yl)ethyl]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-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (CID 58847785) is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]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-(2,5-dioxopyrrolidin-1-yl)ethyl]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-(2,5-dioxopyrrolidin-1-yl)ethyl]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]1CCN1C(=O)CCC1=O.

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

The InChIKey is AXMJNQZWBOMCIY-FSGGQHMVSA-O. The full InChI is InChI=1S/C31H46N4O7/c1-5-6-14-32(15-7-8-17-35(2,3)4)29(38)20-33-19-23(22-9-10-25-26(18-22)42-21-41-25)30(31(39)40)24(33)13-16-34-27(36)11-12-28(34)37/h9-10,18,23-24,30H,5-8,11-17,19-21H2,1-4H3/p+1/t23-,24+,30-/m1/s1.

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

4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium has a molecular weight of 587.74 g/mol, XLogP of 2.54, 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-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is sourced from PubChem (CID 58847785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).