4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid

C36H26N4O12S2 — CID 23312848

About 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid

4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 23312848) has the molecular formula C36H26N4O12S2 and a molecular weight of 770.75 g/mol. Its IUPAC name is 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
• PubChem CID: 23312848
• Molecular Formula: C36H26N4O12S2
• Molecular Weight: 770.75 g/mol
• Exact Mass: 770.10
• IUPAC Name: 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
• SMILES: O=C(Nc1cccc(C(=O)Nc2c(S(=O)(=O)O)cc3ccccc3c2O)c1)C(=O)Nc1cccc(C(=O)Nc2c(S(=O)(=O)O)cc3ccccc3c2O)c1
• InChI: InChI=1S/C36H26N4O12S2/c41-31-25-13-3-1-7-19(25)17-27(53(47,48)49)29(31)39-33(43)21-9-5-11-23(15-21)37-35(45)36(46)38-24-12-6-10-22(16-24)34(44)40-30-28(54(50,51)52)18-20-8-2-4-14-26(20)32(30)42/h1-18,41-42H,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,47,48,49)(H,50,51,52)
• InChIKey: UPBJIAPTUXAPPB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 265.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.75
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid?

The IUPAC name of 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid (CID 23312848) is 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid?

The canonical SMILES for 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid is O=C(Nc1cccc(C(=O)Nc2c(S(=O)(=O)O)cc3ccccc3c2O)c1)C(=O)Nc1cccc(C(=O)Nc2c(S(=O)(=O)O)cc3ccccc3c2O)c1.

What is the InChIKey of 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid?

The InChIKey is UPBJIAPTUXAPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O12S2/c41-31-25-13-3-1-7-19(25)17-27(53(47,48)49)29(31)39-33(43)21-9-5-11-23(15-21)37-35(45)36(46)38-24-12-6-10-22(16-24)34(44)40-30-28(54(50,51)52)18-20-8-2-4-14-26(20)32(30)42/h1-18,41-42H,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,47,48,49)(H,50,51,52).

What are the key properties of 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid?

4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 770.75 g/mol, XLogP of 4.98, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[[3-[[2-[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 23312848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).