5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid

C35H26N4O11S2 — CID 20564527

About 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid

5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 20564527) has the molecular formula C35H26N4O11S2 and a molecular weight of 742.74 g/mol. Its IUPAC name is 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
• PubChem CID: 20564527
• Molecular Formula: C35H26N4O11S2
• Molecular Weight: 742.74 g/mol
• Exact Mass: 742.10
• IUPAC Name: 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
• SMILES: O=C(Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2O)c1)Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2O)c1
• InChI: InChI=1S/C35H26N4O11S2/c40-31-27-11-9-25(51(45,46)47)17-19(27)7-13-29(31)38-33(42)21-3-1-5-23(15-21)36-35(44)37-24-6-2-4-22(16-24)34(43)39-30-14-8-20-18-26(52(48,49)50)10-12-28(20)32(30)41/h1-18,40-41H,(H,38,42)(H,39,43)(H2,36,37,44)(H,45,46,47)(H,48,49,50)
• InChIKey: YZLRXZPNFXKELD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 248.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.74
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid?

The IUPAC name of 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid (CID 20564527) is 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid is O=C(Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2O)c1)Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2O)c1.

What is the InChIKey of 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid?

The InChIKey is YZLRXZPNFXKELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O11S2/c40-31-27-11-9-25(51(45,46)47)17-19(27)7-13-29(31)38-33(42)21-3-1-5-23(15-21)36-35(44)37-24-6-2-4-22(16-24)34(43)39-30-14-8-20-18-26(52(48,49)50)10-12-28(20)32(30)41/h1-18,40-41H,(H,38,42)(H,39,43)(H2,36,37,44)(H,45,46,47)(H,48,49,50).

What are the key properties of 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid?

5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 742.74 g/mol, XLogP of 6.05, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 20564527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).