8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid

C38H30N4O12S2 — CID 88689460

IUPAC8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1cc(C(=O)Nc2c(S(=O)(=O)O)ccc3cccc(O)c23)ccc1NC(=O)C(=O)Nc1ccc(C(=O)Nc2c(S(=O)(=O)O)ccc3cccc(O)c23)cc1C
InChIInChI=1S/C38H30N4O12S2/c1-19-17-23(35(45)41-33-29(55(49,50)51)15-11-21-5-3-7-27(43)31(21)33)9-13-25(19)39-37(47)38(48)40-26-14-10-24(18-20(26)2)36(46)42-34-30(56(52,53)54)16-12-22-6-4-8-28(44)32(22)34/h3-18,43-44H,1-2H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)(H,49,50,51)(H,52,53,54)
InChIKeyZWBKYDKPVLMXBM-UHFFFAOYSA-N
MW798.81 g/mol
LogP5.60
Rot. Bonds8

About 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid

8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 88689460) has the molecular formula C38H30N4O12S2 and a molecular weight of 798.81 g/mol. Its IUPAC name is 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid
PubChem CID88689460
Molecular FormulaC38H30N4O12S2
Molecular Weight798.81 g/mol
Exact Mass798.13
IUPAC Name8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1cc(C(=O)Nc2c(S(=O)(=O)O)ccc3cccc(O)c23)ccc1NC(=O)C(=O)Nc1ccc(C(=O)Nc2c(S(=O)(=O)O)ccc3cccc(O)c23)cc1C
InChIInChI=1S/C38H30N4O12S2/c1-19-17-23(35(45)41-33-29(55(49,50)51)15-11-21-5-3-7-27(43)31(21)33)9-13-25(19)39-37(47)38(48)40-26-14-10-24(18-20(26)2)36(46)42-34-30(56(52,53)54)16-12-22-6-4-8-28(44)32(22)34/h3-18,43-44H,1-2H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)(H,49,50,51)(H,52,53,54)
InChIKeyZWBKYDKPVLMXBM-UHFFFAOYSA-N
XLogP5.60
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.81
LogP ≤ 55.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689451
1-[(3-aminobenzoyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
CID 23348086
3-hydroxy-4-[[4-[[2-[4-[(2-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689807
8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 54450902
8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674188
8-hydroxy-7-[[4-[[2-[4-[(1-hydroxy-8-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312807
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
N-(2,6-dimethylphenyl)-4-(ethylamino)-3-methylbenzamide
CID 63210459
4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 23348060
3-[(3-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348115
4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312722
5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid
CID 23348164

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid?
The IUPAC name of 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid (CID 88689460) is 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid?
The canonical SMILES for 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid is Cc1cc(C(=O)Nc2c(S(=O)(=O)O)ccc3cccc(O)c23)ccc1NC(=O)C(=O)Nc1ccc(C(=O)Nc2c(S(=O)(=O)O)ccc3cccc(O)c23)cc1C.
What is the InChIKey of 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid?
The InChIKey is ZWBKYDKPVLMXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O12S2/c1-19-17-23(35(45)41-33-29(55(49,50)51)15-11-21-5-3-7-27(43)31(21)33)9-13-25(19)39-37(47)38(48)40-26-14-10-24(18-20(26)2)36(46)42-34-30(56(52,53)54)16-12-22-6-4-8-28(44)32(22)34/h3-18,43-44H,1-2H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)(H,49,50,51)(H,52,53,54).
What are the key properties of 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid?
8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 798.81 g/mol, XLogP of 5.60, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 88689460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).