5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C43H37N3O12S — CID 101259212

About 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 101259212) has the molecular formula C43H37N3O12S and a molecular weight of 819.85 g/mol. Its IUPAC name is 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 101259212
• Molecular Formula: C43H37N3O12S
• Molecular Weight: 819.85 g/mol
• Exact Mass: 819.21
• IUPAC Name: 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(=O)c1ccc(COC(=O)C(CCCCNC(=O)c2ccc(S(N)(=O)=O)cc2)NC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C43H37N3O12S/c1-24(47)26-7-5-25(6-8-26)23-57-43(54)36(4-2-3-19-45-40(50)27-9-14-31(15-10-27)59(44,55)56)46-41(51)28-11-16-32(35(20-28)42(52)53)39-33-17-12-29(48)21-37(33)58-38-22-30(49)13-18-34(38)39/h5-18,20-22,36,48H,2-4,19,23H2,1H3,(H,45,50)(H,46,51)(H,52,53)(H2,44,55,56)
• InChIKey: PPDVMPDALYSZQC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 249.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.85
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 101259212) is 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)c1ccc(COC(=O)C(CCCCNC(=O)c2ccc(S(N)(=O)=O)cc2)NC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1.

What is the InChIKey of 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is PPDVMPDALYSZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N3O12S/c1-24(47)26-7-5-25(6-8-26)23-57-43(54)36(4-2-3-19-45-40(50)27-9-14-31(15-10-27)59(44,55)56)46-41(51)28-11-16-32(35(20-28)42(52)53)39-33-17-12-29(48)21-37(33)58-38-22-30(49)13-18-34(38)39/h5-18,20-22,36,48H,2-4,19,23H2,1H3,(H,45,50)(H,46,51)(H,52,53)(H2,44,55,56).

What are the key properties of 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 819.85 g/mol, XLogP of 5.26, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 101259212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).