5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C29H23N3O8S — CID 59404302

About 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 59404302) has the molecular formula C29H23N3O8S and a molecular weight of 573.58 g/mol. Its IUPAC name is 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 59404302
• Molecular Formula: C29H23N3O8S
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.12
• IUPAC Name: 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: NOOSc1ccc(CCNC(=O)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C29H23N3O8S/c30-39-40-41-20-6-1-16(2-7-20)11-12-31-29(37)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)38-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12,30H2,(H,35,36)(H2,31,32,37)
• InChIKey: IQGFUKNZASJYND-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 173.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 59404302) is 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NOOSc1ccc(CCNC(=O)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1.

What is the InChIKey of 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is IQGFUKNZASJYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O8S/c30-39-40-41-20-6-1-16(2-7-20)11-12-31-29(37)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)38-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12,30H2,(H,35,36)(H2,31,32,37).

What are the key properties of 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 573.58 g/mol, XLogP of 5.16, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-aminoperoxysulfanylphenyl)ethylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 59404302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).