(4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate

C24H28N2O8S — CID 89048877

About (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate

(4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate (PubChem CID 89048877) has the molecular formula C24H28N2O8S and a molecular weight of 504.56 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate
• PubChem CID: 89048877
• Molecular Formula: C24H28N2O8S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.16
• IUPAC Name: (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)[C@@](O)(CC(=O)SCC)C(=O)OCC)o2)cc1
• InChI: InChI=1S/C24H28N2O8S/c1-4-32-23(30)24(31,13-19(27)35-5-2)20(28)14(3)12-17-10-11-18(33-17)22(29)34-16-8-6-15(7-9-16)21(25)26/h6-11,14,31H,4-5,12-13H2,1-3H3,(H3,25,26)/t14?,24-/m0/s1
• InChIKey: FLVXASKHMGJPPY-UUTCKOJZSA-N
• XLogP: 2.49
• TPSA: 169.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate?

The IUPAC name of (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate (CID 89048877) is (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate.

What is the SMILES notation for (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate?

The canonical SMILES for (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)[C@@](O)(CC(=O)SCC)C(=O)OCC)o2)cc1.

What is the InChIKey of (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate?

The InChIKey is FLVXASKHMGJPPY-UUTCKOJZSA-N. The full InChI is InChI=1S/C24H28N2O8S/c1-4-32-23(30)24(31,13-19(27)35-5-2)20(28)14(3)12-17-10-11-18(33-17)22(29)34-16-8-6-15(7-9-16)21(25)26/h6-11,14,31H,4-5,12-13H2,1-3H3,(H3,25,26)/t14?,24-/m0/s1.

What are the key properties of (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate?

(4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate is sourced from PubChem (CID 89048877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).