butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

C28H29N3O6 — CID 26058006

About butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 26058006) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
• PubChem CID: 26058006
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4cc(OC)ccc4c3)C2=O)cc1
• InChI: InChI=1S/C28H29N3O6/c1-4-5-14-37-25(33)18-7-11-22(12-8-18)29-24(32)17-31-26(34)28(2,30-27(31)35)21-10-6-20-16-23(36-3)13-9-19(20)15-21/h6-13,15-16H,4-5,14,17H2,1-3H3,(H,29,32)(H,30,35)/t28-/m1/s1
• InChIKey: BFVHXNWFQBZNAN-MUUNZHRXSA-N
• XLogP: 4.21
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 26058006) is butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4cc(OC)ccc4c3)C2=O)cc1.

What is the InChIKey of butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?

The InChIKey is BFVHXNWFQBZNAN-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-4-5-14-37-25(33)18-7-11-22(12-8-18)29-24(32)17-31-26(34)28(2,30-27(31)35)21-10-6-20-16-23(36-3)13-9-19(20)15-21/h6-13,15-16H,4-5,14,17H2,1-3H3,(H,29,32)(H,30,35)/t28-/m1/s1.

What are the key properties of butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?

butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 503.56 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[(4R)-4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 26058006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).