5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C50H56N4O13S2 — CID 139685288

IUPAC5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OCCOc3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(NC(C)=O)c5c4O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C50H56N4O13S2/c1-8-49(4,5)32-15-20-41(39(27-32)50(6,7)9-2)66-22-12-21-51-48(58)38-29-42(36-13-10-11-14-37(36)46(38)56)67-24-23-65-34-18-16-33(17-19-34)53-54-45-43(69(62,63)64)26-31-25-35(68(59,60)61)28-40(52-30(3)55)44(31)47(45)57/h10-11,13-20,25-29,56-57H,8-9,12,21-24H2,1-7H3,(H,51,58)(H,52,55)(H,59,60,61)(H,62,63,64)/b54-53+
InChIKeyPDFHMXYSRAKKQB-DBFBYELTSA-N
MW985.15 g/mol
LogP10.30
Rot. Bonds20

About 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 139685288) has the molecular formula C50H56N4O13S2 and a molecular weight of 985.15 g/mol. Its IUPAC name is 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID139685288
Molecular FormulaC50H56N4O13S2
Molecular Weight985.15 g/mol
Exact Mass984.33
IUPAC Name5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OCCOc3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(NC(C)=O)c5c4O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C50H56N4O13S2/c1-8-49(4,5)32-15-20-41(39(27-32)50(6,7)9-2)66-22-12-21-51-48(58)38-29-42(36-13-10-11-14-37(36)46(38)56)67-24-23-65-34-18-16-33(17-19-34)53-54-45-43(69(62,63)64)26-31-25-35(68(59,60)61)28-40(52-30(3)55)44(31)47(45)57/h10-11,13-20,25-29,56-57H,8-9,12,21-24H2,1-7H3,(H,51,58)(H,52,55)(H,59,60,61)(H,62,63,64)/b54-53+
InChIKeyPDFHMXYSRAKKQB-DBFBYELTSA-N
XLogP10.30
TPSA259.81 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500985.15
LogP ≤ 510.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic 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

CID 173453133
CID 173453133
[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate
CID 21412885
(3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)
CID 5485938
4-[(4-acetamidophenyl)sulfonylamino]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 12525040
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide
CID 135571056
4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 20528643
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate
CID 18731365
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 139685288) is 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OCCOc3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(NC(C)=O)c5c4O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is PDFHMXYSRAKKQB-DBFBYELTSA-N. The full InChI is InChI=1S/C50H56N4O13S2/c1-8-49(4,5)32-15-20-41(39(27-32)50(6,7)9-2)66-22-12-21-51-48(58)38-29-42(36-13-10-11-14-37(36)46(38)56)67-24-23-65-34-18-16-33(17-19-34)53-54-45-43(69(62,63)64)26-31-25-35(68(59,60)61)28-40(52-30(3)55)44(31)47(45)57/h10-11,13-20,25-29,56-57H,8-9,12,21-24H2,1-7H3,(H,51,58)(H,52,55)(H,59,60,61)(H,62,63,64)/b54-53+.
What are the key properties of 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 985.15 g/mol, XLogP of 10.30, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 139685288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).