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

C38H30N4O12S2 — CID 88689451

IUPAC4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
SMILESCc1cc(C(=O)Nc2cccc3c(S(=O)(=O)O)ccc(O)c23)ccc1NC(=O)C(=O)Nc1ccc(C(=O)Nc2cccc3c(S(=O)(=O)O)ccc(O)c23)cc1C
InChIInChI=1S/C38H30N4O12S2/c1-19-17-21(35(45)41-27-7-3-5-23-31(55(49,50)51)15-13-29(43)33(23)27)9-11-25(19)39-37(47)38(48)40-26-12-10-22(18-20(26)2)36(46)42-28-8-4-6-24-32(56(52,53)54)16-14-30(44)34(24)28/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)
InChIKeyNRDOTMLBQPVHQR-UHFFFAOYSA-N
MW798.81 g/mol
LogP5.60
Rot. Bonds8

About 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

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 (PubChem CID 88689451) has the molecular formula C38H30N4O12S2 and a molecular weight of 798.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
PubChem CID88689451
Molecular FormulaC38H30N4O12S2
Molecular Weight798.81 g/mol
Exact Mass798.13
IUPAC Name4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
SMILESCc1cc(C(=O)Nc2cccc3c(S(=O)(=O)O)ccc(O)c23)ccc1NC(=O)C(=O)Nc1ccc(C(=O)Nc2cccc3c(S(=O)(=O)O)ccc(O)c23)cc1C
InChIInChI=1S/C38H30N4O12S2/c1-19-17-21(35(45)41-27-7-3-5-23-31(55(49,50)51)15-13-29(43)33(23)27)9-11-25(19)39-37(47)38(48)40-26-12-10-22(18-20(26)2)36(46)42-28-8-4-6-24-32(56(52,53)54)16-14-30(44)34(24)28/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)
InChIKeyNRDOTMLBQPVHQR-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'}

Analyze 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 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

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
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-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 88689460
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
4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 23348060
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
CID 58091300
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid
CID 23348164
5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348288
3,4-dihydroxy-N-(2-methylphenyl)benzamide
CID 57150208
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)Nc2cccc3c(S(=O)(=O)O)ccc(O)c23)ccc1NC(=O)C(=O)Nc1ccc(C(=O)Nc2cccc3c(S(=O)(=O)O)ccc(O)c23)cc1C.
What is the InChIKey of 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?
The InChIKey is NRDOTMLBQPVHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O12S2/c1-19-17-21(35(45)41-27-7-3-5-23-31(55(49,50)51)15-13-29(43)33(23)27)9-11-25(19)39-37(47)38(48)40-26-12-10-22(18-20(26)2)36(46)42-28-8-4-6-24-32(56(52,53)54)16-14-30(44)34(24)28/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 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?
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 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 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 is sourced from PubChem (CID 88689451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).