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

C33H53N4O6+ — CID 58848487

About 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-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-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (PubChem CID 58848487) has the molecular formula C33H53N4O6+ and a molecular weight of 601.81 g/mol. Its IUPAC name is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-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-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• PubChem CID: 58848487
• Molecular Formula: C33H53N4O6+
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.40
• IUPAC Name: 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-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]1CCN1CCC(C)(C)C1=O
• InChI: InChI=1S/C33H52N4O6/c1-7-8-15-34(16-9-10-19-37(4,5)6)29(38)22-36-21-25(24-11-12-27-28(20-24)43-23-42-27)30(31(39)40)26(36)13-17-35-18-14-33(2,3)32(35)41/h11-12,20,25-26,30H,7-10,13-19,21-23H2,1-6H3/p+1/t25-,26+,30-/m1/s1
• InChIKey: DFJDWMLXWIQIIY-DIIXFEDBSA-O
• XLogP: 3.65
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3,3-dimethyl-2-oxopyrrolidin-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-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (CID 58848487) is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-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-(3,3-dimethyl-2-oxopyrrolidin-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-(3,3-dimethyl-2-oxopyrrolidin-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]1CCN1CCC(C)(C)C1=O.

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

The InChIKey is DFJDWMLXWIQIIY-DIIXFEDBSA-O. The full InChI is InChI=1S/C33H52N4O6/c1-7-8-15-34(16-9-10-19-37(4,5)6)29(38)22-36-21-25(24-11-12-27-28(20-24)43-23-42-27)30(31(39)40)26(36)13-17-35-18-14-33(2,3)32(35)41/h11-12,20,25-26,30H,7-10,13-19,21-23H2,1-6H3/p+1/t25-,26+,30-/m1/s1.

What are the key properties of 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-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-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium has a molecular weight of 601.81 g/mol, XLogP of 3.65, 15 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is sourced from PubChem (CID 58848487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).