ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate

C26H25N3O7 — CID 58053457

About ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate

ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate (PubChem CID 58053457) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate
• PubChem CID: 58053457
• Molecular Formula: C26H25N3O7
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.17
• IUPAC Name: ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate
• SMILES: CCOC(=O)NCc1ccc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2c1
• InChI: InChI=1S/C26H25N3O7/c1-3-35-25(33)27-12-15-4-7-20-17(8-15)9-21(36-20)26(11-22(30)28-24(26)32)14-29-13-16-5-6-18(34-2)10-19(16)23(29)31/h4-10H,3,11-14H2,1-2H3,(H,27,33)(H,28,30,32)/t26-/m1/s1
• InChIKey: ULPPJWSLQGXOPR-AREMUKBSSA-N
• XLogP: 2.63
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate?

The IUPAC name of ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate (CID 58053457) is ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate.

What is the SMILES notation for ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate?

The canonical SMILES for ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate is CCOC(=O)NCc1ccc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2c1.

What is the InChIKey of ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate?

The InChIKey is ULPPJWSLQGXOPR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-3-35-25(33)27-12-15-4-7-20-17(8-15)9-21(36-20)26(11-22(30)28-24(26)32)14-29-13-16-5-6-18(34-2)10-19(16)23(29)31/h4-10H,3,11-14H2,1-2H3,(H,27,33)(H,28,30,32)/t26-/m1/s1.

What are the key properties of ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate?

ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate has a molecular weight of 491.50 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate is sourced from PubChem (CID 58053457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).