4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid

C29H32N4O5 — CID 25107636

About 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid

4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (PubChem CID 25107636) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
• PubChem CID: 25107636
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccccc4)C(=O)CCC(=O)O)cc3O2)cc1
• InChI: InChI=1S/C29H32N4O5/c1-29(19-37-23-11-8-21(9-12-23)28(30)31)18-32(2)24-13-10-22(16-25(24)38-29)33(26(34)14-15-27(35)36)17-20-6-4-3-5-7-20/h3-13,16H,14-15,17-19H2,1-2H3,(H3,30,31)(H,35,36)
• InChIKey: UAUACFOAEMSSGJ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 129.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (CID 25107636) is 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccccc4)C(=O)CCC(=O)O)cc3O2)cc1.

What is the InChIKey of 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?

The InChIKey is UAUACFOAEMSSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-29(19-37-23-11-8-21(9-12-23)28(30)31)18-32(2)24-13-10-22(16-25(24)38-29)33(26(34)14-15-27(35)36)17-20-6-4-3-5-7-20/h3-13,16H,14-15,17-19H2,1-2H3,(H3,30,31)(H,35,36).

What are the key properties of 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?

4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 516.60 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25107636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).