2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide

C28H31N5O5 — CID 70232439

About 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide

2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide (PubChem CID 70232439) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide
• PubChem CID: 70232439
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide
• SMILES: [H]/N=C(/c1ccc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2c1)N(CCC)CCC
• InChI: InChI=1S/C28H31N5O5/c1-4-10-32(11-5-2)24(29)17-7-9-22-19(12-17)13-23(38-22)28(26(35)30-27(36)31-28)16-33-15-18-6-8-20(37-3)14-21(18)25(33)34/h6-9,12-14,29H,4-5,10-11,15-16H2,1-3H3,(H2,30,31,35,36)/b29-24-/t28-/m0/s1
• InChIKey: WELWHZSJNONUPL-VEVGFDJISA-N
• XLogP: 3.58
• TPSA: 127.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide?

The IUPAC name of 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide (CID 70232439) is 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide.

What is the SMILES notation for 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide?

The canonical SMILES for 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide is [H]/N=C(/c1ccc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2c1)N(CCC)CCC.

What is the InChIKey of 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide?

The InChIKey is WELWHZSJNONUPL-VEVGFDJISA-N. The full InChI is InChI=1S/C28H31N5O5/c1-4-10-32(11-5-2)24(29)17-7-9-22-19(12-17)13-23(38-22)28(26(35)30-27(36)31-28)16-33-15-18-6-8-20(37-3)14-21(18)25(33)34/h6-9,12-14,29H,4-5,10-11,15-16H2,1-3H3,(H2,30,31,35,36)/b29-24-/t28-/m0/s1.

What are the key properties of 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide?

2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide has a molecular weight of 517.59 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 70232439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).