4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid

C37H30N4O11S2 — CID 54299933

IUPAC4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(C(=O)Nc3c(S(=O)(=O)O)cc4ccccc4c3O)c2)cc1C(=O)Nc1c(S(=O)(=O)O)cc2ccccc2c1O
InChIInChI=1S/C37H30N4O11S2/c1-19-11-13-23(17-27(19)35(44)40-31-29(53(47,48)49)15-21-7-3-5-9-25(21)33(31)42)38-37(46)39-24-14-12-20(2)28(18-24)36(45)41-32-30(54(50,51)52)16-22-8-4-6-10-26(22)34(32)43/h3-18,42-43H,1-2H3,(H,40,44)(H,41,45)(H2,38,39,46)(H,47,48,49)(H,50,51,52)
InChIKeySDLWXTSENXEYBD-UHFFFAOYSA-N
MW770.80 g/mol
LogP6.66
Rot. Bonds8

About 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid

4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 54299933) has the molecular formula C37H30N4O11S2 and a molecular weight of 770.80 g/mol. Its IUPAC name is 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
PubChem CID54299933
Molecular FormulaC37H30N4O11S2
Molecular Weight770.80 g/mol
Exact Mass770.14
IUPAC Name4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(C(=O)Nc3c(S(=O)(=O)O)cc4ccccc4c3O)c2)cc1C(=O)Nc1c(S(=O)(=O)O)cc2ccccc2c1O
InChIInChI=1S/C37H30N4O11S2/c1-19-11-13-23(17-27(19)35(44)40-31-29(53(47,48)49)15-21-7-3-5-9-25(21)33(31)42)38-37(46)39-24-14-12-20(2)28(18-24)36(45)41-32-30(54(50,51)52)16-22-8-4-6-10-26(22)34(32)43/h3-18,42-43H,1-2H3,(H,40,44)(H,41,45)(H2,38,39,46)(H,47,48,49)(H,50,51,52)
InChIKeySDLWXTSENXEYBD-UHFFFAOYSA-N
XLogP6.66
TPSA248.53 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 56.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-5-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57231614
3-[(3-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348115
1-hydroxy-4-[[5-[[2-[3-[(4-hydroxy-3-sulfonaphthalen-1-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 88689666
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
5-hydroxy-6-[[5-[[2-[3-[(1-hydroxy-5-sulfonaphthalen-2-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689422
CID 173448929
CID 173448929
sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611291
3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57086270
8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674188
7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
CID 88674163
2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid
CID 173100746
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid (CID 54299933) is 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid is Cc1ccc(NC(=O)Nc2ccc(C)c(C(=O)Nc3c(S(=O)(=O)O)cc4ccccc4c3O)c2)cc1C(=O)Nc1c(S(=O)(=O)O)cc2ccccc2c1O.
What is the InChIKey of 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid?
The InChIKey is SDLWXTSENXEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O11S2/c1-19-11-13-23(17-27(19)35(44)40-31-29(53(47,48)49)15-21-7-3-5-9-25(21)33(31)42)38-37(46)39-24-14-12-20(2)28(18-24)36(45)41-32-30(54(50,51)52)16-22-8-4-6-10-26(22)34(32)43/h3-18,42-43H,1-2H3,(H,40,44)(H,41,45)(H2,38,39,46)(H,47,48,49)(H,50,51,52).
What are the key properties of 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid?
4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 770.80 g/mol, XLogP of 6.66, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 54299933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).