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

C35H49N4O6+ — CID 91010953

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

4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (PubChem CID 91010953) has the molecular formula C35H49N4O6+ and a molecular weight of 621.80 g/mol. Its IUPAC name is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(1-hydroxyisoindol-2-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-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• PubChem CID: 91010953
• Molecular Formula: C35H49N4O6+
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.36
• IUPAC Name: 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(1-hydroxyisoindol-2-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]1CCn1cc2ccccc2c1O
• InChI: InChI=1S/C35H48N4O6/c1-5-6-16-36(17-9-10-19-39(2,3)4)32(40)23-38-22-28(25-13-14-30-31(20-25)45-24-44-30)33(35(42)43)29(38)15-18-37-21-26-11-7-8-12-27(26)34(37)41/h7-8,11-14,20-21,28-29,33H,5-6,9-10,15-19,22-24H2,1-4H3,(H-,41,42,43)/p+1/t28-,29+,33-/m1/s1
• InChIKey: NIQXERUDMJPEPE-ZLWRCJDJSA-O
• XLogP: 4.75
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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-(1-hydroxyisoindol-2-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-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (CID 91010953) is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(1-hydroxyisoindol-2-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-(1-hydroxyisoindol-2-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-(1-hydroxyisoindol-2-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]1CCn1cc2ccccc2c1O.

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

The InChIKey is NIQXERUDMJPEPE-ZLWRCJDJSA-O. The full InChI is InChI=1S/C35H48N4O6/c1-5-6-16-36(17-9-10-19-39(2,3)4)32(40)23-38-22-28(25-13-14-30-31(20-25)45-24-44-30)33(35(42)43)29(38)15-18-37-21-26-11-7-8-12-27(26)34(37)41/h7-8,11-14,20-21,28-29,33H,5-6,9-10,15-19,22-24H2,1-4H3,(H-,41,42,43)/p+1/t28-,29+,33-/m1/s1.

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

4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium has a molecular weight of 621.80 g/mol, XLogP of 4.75, 15 rotatable bonds, 2 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-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is sourced from PubChem (CID 91010953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).