[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid

C21H27Cl2N4O5PS — CID 10325226

About [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid

[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid (PubChem CID 10325226) has the molecular formula C21H27Cl2N4O5PS and a molecular weight of 549.42 g/mol. Its IUPAC name is [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid
• PubChem CID: 10325226
• Molecular Formula: C21H27Cl2N4O5PS
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.08
• IUPAC Name: [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid
• SMILES: CC(C)c1nc(COC(N)=O)n(CC2=CCN(CP(=O)(O)O)CC2)c1Sc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C21H27Cl2N4O5PS/c1-13(2)19-20(34-17-8-15(22)7-16(23)9-17)27(18(25-19)11-32-21(24)28)10-14-3-5-26(6-4-14)12-33(29,30)31/h3,7-9,13H,4-6,10-12H2,1-2H3,(H2,24,28)(H2,29,30,31)
• InChIKey: IRHNQLSOHSQOJN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 130.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid?

The IUPAC name of [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid (CID 10325226) is [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid.

What is the SMILES notation for [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid?

The canonical SMILES for [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid is CC(C)c1nc(COC(N)=O)n(CC2=CCN(CP(=O)(O)O)CC2)c1Sc1cc(Cl)cc(Cl)c1.

What is the InChIKey of [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid?

The InChIKey is IRHNQLSOHSQOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N4O5PS/c1-13(2)19-20(34-17-8-15(22)7-16(23)9-17)27(18(25-19)11-32-21(24)28)10-14-3-5-26(6-4-14)12-33(29,30)31/h3,7-9,13H,4-6,10-12H2,1-2H3,(H2,24,28)(H2,29,30,31).

What are the key properties of [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid?

[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid has a molecular weight of 549.42 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methylphosphonic acid is sourced from PubChem (CID 10325226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).