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

C38H30N4O12S2 — CID 88689666

IUPAC1-hydroxy-4-[[5-[[2-[3-[(4-hydroxy-3-sulfonaphthalen-1-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1ccc(NC(=O)C(=O)Nc2ccc(C)c(C(=O)Nc3cc(S(=O)(=O)O)c(O)c4ccccc34)c2)cc1C(=O)Nc1cc(S(=O)(=O)O)c(O)c2ccccc12
InChIInChI=1S/C38H30N4O12S2/c1-19-11-13-21(15-27(19)35(45)41-29-17-31(55(49,50)51)33(43)25-9-5-3-7-23(25)29)39-37(47)38(48)40-22-14-12-20(2)28(16-22)36(46)42-30-18-32(56(52,53)54)34(44)26-10-6-4-8-24(26)30/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)
InChIKeyDDCPHIODHCMKTF-UHFFFAOYSA-N
MW798.81 g/mol
LogP5.60
Rot. Bonds8

About 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

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 (PubChem CID 88689666) has the molecular formula C38H30N4O12S2 and a molecular weight of 798.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-hydroxy-4-[[5-[[2-[3-[(4-hydroxy-3-sulfonaphthalen-1-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
PubChem CID88689666
Molecular FormulaC38H30N4O12S2
Molecular Weight798.81 g/mol
Exact Mass798.13
IUPAC Name1-hydroxy-4-[[5-[[2-[3-[(4-hydroxy-3-sulfonaphthalen-1-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1ccc(NC(=O)C(=O)Nc2ccc(C)c(C(=O)Nc3cc(S(=O)(=O)O)c(O)c4ccccc34)c2)cc1C(=O)Nc1cc(S(=O)(=O)O)c(O)c2ccccc12
InChIInChI=1S/C38H30N4O12S2/c1-19-11-13-21(15-27(19)35(45)41-29-17-31(55(49,50)51)33(43)25-9-5-3-7-23(25)29)39-37(47)38(48)40-22-14-12-20(2)28(16-22)36(46)42-30-18-32(56(52,53)54)34(44)26-10-6-4-8-24(26)30/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)
InChIKeyDDCPHIODHCMKTF-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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 54299933
CID 173174462
CID 173174462
CID 173448929
CID 173448929
4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348337
N-[4-hydroxy-3-[(2-methylbenzoyl)amino]phenyl]-2-methylbenzamide
CID 154278124
1-hydroxy-4-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20719420
5-[(2-hydroxybenzoyl)amino]-2-methylbenzoic acid
CID 63654708
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
sodium;4-acetamidonaphthalene-1,2-disulfonic acid;hydride
CID 174665059
7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312780
4-[(2-methoxybenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139945406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)C(=O)Nc2ccc(C)c(C(=O)Nc3cc(S(=O)(=O)O)c(O)c4ccccc34)c2)cc1C(=O)Nc1cc(S(=O)(=O)O)c(O)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is DDCPHIODHCMKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O12S2/c1-19-11-13-21(15-27(19)35(45)41-29-17-31(55(49,50)51)33(43)25-9-5-3-7-23(25)29)39-37(47)38(48)40-22-14-12-20(2)28(16-22)36(46)42-30-18-32(56(52,53)54)34(44)26-10-6-4-8-24(26)30/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 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?
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 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 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 is sourced from PubChem (CID 88689666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).