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

C28H47N4O7S+ — CID 20870197

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

4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (PubChem CID 20870197) has the molecular formula C28H47N4O7S+ and a molecular weight of 583.77 g/mol. Its IUPAC name is 4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• PubChem CID: 20870197
• Molecular Formula: C28H47N4O7S+
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.32
• IUPAC Name: 4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCNS(C)(=O)=O
• InChI: InChI=1S/C28H46N4O7S/c1-6-7-14-30(15-8-9-16-32(2,3)4)26(33)19-31-18-22(21-10-11-24-25(17-21)39-20-38-24)27(28(34)35)23(31)12-13-29-40(5,36)37/h10-11,17,22-23,27,29H,6-9,12-16,18-20H2,1-5H3/p+1
• InChIKey: LPQXPXKTEZXNIZ-UHFFFAOYSA-O
• XLogP: 1.94
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	1.94
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-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

The IUPAC name of 4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (CID 20870197) is 4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

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

The canonical SMILES for 4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCNS(C)(=O)=O.

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

The InChIKey is LPQXPXKTEZXNIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H46N4O7S/c1-6-7-14-30(15-8-9-16-32(2,3)4)26(33)19-31-18-22(21-10-11-24-25(17-21)39-20-38-24)27(28(34)35)23(31)12-13-29-40(5,36)37/h10-11,17,22-23,27,29H,6-9,12-16,18-20H2,1-5H3/p+1.

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

4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium has a molecular weight of 583.77 g/mol, XLogP of 1.94, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(methanesulfonamido)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is sourced from PubChem (CID 20870197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).