1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid

C37H30N4O11S2 — CID 20564502

About 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid

1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid (PubChem CID 20564502) has the molecular formula C37H30N4O11S2 and a molecular weight of 770.80 g/mol. Its IUPAC name is 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
• PubChem CID: 20564502
• Molecular Formula: C37H30N4O11S2
• Molecular Weight: 770.80 g/mol
• Exact Mass: 770.14
• IUPAC Name: 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
• SMILES: Cc1ccc(C(=O)NC(=O)NC(=O)c2ccc(C)c(Nc3cccc4c(O)c(S(=O)(=O)O)ccc34)c2)cc1Nc1cccc2c(O)c(S(=O)(=O)O)ccc12
• InChI: InChI=1S/C37H30N4O11S2/c1-19-9-11-21(17-29(19)38-27-7-3-5-25-23(27)13-15-31(33(25)42)53(47,48)49)35(44)40-37(46)41-36(45)22-12-10-20(2)30(18-22)39-28-8-4-6-26-24(28)14-16-32(34(26)43)54(50,51)52/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46)
• InChIKey: NQWDCWRHKLLUJW-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 248.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	770.80
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?

The IUPAC name of 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid (CID 20564502) is 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid.

What is the SMILES notation for 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?

The canonical SMILES for 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid is Cc1ccc(C(=O)NC(=O)NC(=O)c2ccc(C)c(Nc3cccc4c(O)c(S(=O)(=O)O)ccc34)c2)cc1Nc1cccc2c(O)c(S(=O)(=O)O)ccc12.

What is the InChIKey of 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?

The InChIKey is NQWDCWRHKLLUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O11S2/c1-19-9-11-21(17-29(19)38-27-7-3-5-25-23(27)13-15-31(33(25)42)53(47,48)49)35(44)40-37(46)41-36(45)22-12-10-20(2)30(18-22)39-28-8-4-6-26-24(28)14-16-32(34(26)43)54(50,51)52/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46).

What are the key properties of 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?

1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid has a molecular weight of 770.80 g/mol, XLogP of 6.28, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 20564502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).