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

C37H30N4O11S2 — CID 20564540

IUPAC5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
SMILESCc1ccc(C(=O)NC(=O)NC(=O)c2ccc(C)c(Nc3ccc4cc(S(=O)(=O)O)ccc4c3O)c2)cc1Nc1ccc2cc(S(=O)(=O)O)ccc2c1O
InChIInChI=1S/C37H30N4O11S2/c1-19-3-5-23(17-31(19)38-29-13-7-21-15-25(53(47,48)49)9-11-27(21)33(29)42)35(44)40-37(46)41-36(45)24-6-4-20(2)32(18-24)39-30-14-8-22-16-26(54(50,51)52)10-12-28(22)34(30)43/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46)
InChIKeyWWZFQHUUVHGJKN-UHFFFAOYSA-N
MW770.80 g/mol
LogP6.28
Rot. Bonds8

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

5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid (PubChem CID 20564540) has the molecular formula C37H30N4O11S2 and a molecular weight of 770.80 g/mol. Its IUPAC name is 5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
PubChem CID20564540
Molecular FormulaC37H30N4O11S2
Molecular Weight770.80 g/mol
Exact Mass770.14
IUPAC Name5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
SMILESCc1ccc(C(=O)NC(=O)NC(=O)c2ccc(C)c(Nc3ccc4cc(S(=O)(=O)O)ccc4c3O)c2)cc1Nc1ccc2cc(S(=O)(=O)O)ccc2c1O
InChIInChI=1S/C37H30N4O11S2/c1-19-3-5-23(17-31(19)38-29-13-7-21-15-25(53(47,48)49)9-11-27(21)33(29)42)35(44)40-37(46)41-36(45)24-6-4-20(2)32(18-24)39-30-14-8-22-16-26(54(50,51)52)10-12-28(22)34(30)43/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46)
InChIKeyWWZFQHUUVHGJKN-UHFFFAOYSA-N
XLogP6.28
TPSA248.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 56.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
CID 20564502
CID 131850944
CID 131850944
5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312852
5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20564527
5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-2-sulfonic acid
CID 23348120
6-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57028564
8-hydroxy-7-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348333
5-chloro-6-methylnaphthalene-2-sulfonic acid
CID 66519781
3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
CID 21022707
7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid
CID 23314372
6-[(4-amino-3-methylbenzoyl)amino]-1-hydroxynaphthalene-2-sulfonic acid
CID 23348118
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?
The IUPAC name of 5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid (CID 20564540) is 5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid is Cc1ccc(C(=O)NC(=O)NC(=O)c2ccc(C)c(Nc3ccc4cc(S(=O)(=O)O)ccc4c3O)c2)cc1Nc1ccc2cc(S(=O)(=O)O)ccc2c1O.
What is the InChIKey of 5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?
The InChIKey is WWZFQHUUVHGJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O11S2/c1-19-3-5-23(17-31(19)38-29-13-7-21-15-25(53(47,48)49)9-11-27(21)33(29)42)35(44)40-37(46)41-36(45)24-6-4-20(2)32(18-24)39-30-14-8-22-16-26(54(50,51)52)10-12-28(22)34(30)43/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 5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?
5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-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 5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 20564540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).