4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C28H42N2O7 — CID 20870138

About 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20870138) has the molecular formula C28H42N2O7 and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20870138
• Molecular Formula: C28H42N2O7
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.30
• IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CC(C)(C)C1OCCO1
• InChI: InChI=1S/C28H42N2O7/c1-5-10-30(37-11-6-2)24(31)18-29-17-21(19-7-8-23-20(15-19)9-12-34-23)25(26(32)33)22(29)16-28(3,4)27-35-13-14-36-27/h7-8,15,21-22,25,27H,5-6,9-14,16-18H2,1-4H3,(H,32,33)
• InChIKey: SLLPGBUNWOMXQE-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 20870138) is 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CC(C)(C)C1OCCO1.

What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SLLPGBUNWOMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O7/c1-5-10-30(37-11-6-2)24(31)18-29-17-21(19-7-8-23-20(15-19)9-12-34-23)25(26(32)33)22(29)16-28(3,4)27-35-13-14-36-27/h7-8,15,21-22,25,27H,5-6,9-14,16-18H2,1-4H3,(H,32,33).

What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 518.65 g/mol, XLogP of 3.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20870138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).