[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid

C24H28N5O8PS — CID 123633728

IUPAC[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)NCCOP(=O)(O)SCCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C24H28N5O8PS/c1-28(2)20-9-7-19(8-10-20)27-26-18-5-3-17(4-6-18)24(33)25-14-15-36-38(34,35)39-16-13-23(32)37-29-21(30)11-12-22(29)31/h3-12,30-31H,13-16H2,1-2H3,(H,25,33)(H,34,35)/b27-26+
InChIKeyDUSYSJIPHGISSJ-CYYJNZCTSA-N
MW577.56 g/mol
LogP4.01
Rot. Bonds13

About [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid

[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid (PubChem CID 123633728) has the molecular formula C24H28N5O8PS and a molecular weight of 577.56 g/mol. Its IUPAC name is [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid.

Molecular Properties

Compound Name[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid
PubChem CID123633728
Molecular FormulaC24H28N5O8PS
Molecular Weight577.56 g/mol
Exact Mass577.14
IUPAC Name[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)NCCOP(=O)(O)SCCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C24H28N5O8PS/c1-28(2)20-9-7-19(8-10-20)27-26-18-5-3-17(4-6-18)24(33)25-14-15-36-38(34,35)39-16-13-23(32)37-29-21(30)11-12-22(29)31/h3-12,30-31H,13-16H2,1-2H3,(H,25,33)(H,34,35)/b27-26+
InChIKeyDUSYSJIPHGISSJ-CYYJNZCTSA-N
XLogP4.01
TPSA175.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
CID 90736519
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
[(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
CID 59533127
(2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate
CID 91318505
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetic acid
CID 39846636
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(3-triethoxysilylpropyl)benzamide
CID 91272770
4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 162431380
4-(dimethylamino)-N-(4-hydroxypentyl)benzamide
CID 107329726
N-(2-benzamidoethyl)-4-(dimethylamino)benzamide
CID 38175898
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
N-[2-[[4-(dimethylamino)benzoyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108543039
(2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate
CID 90768542

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid?
The IUPAC name of [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid (CID 123633728) is [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid.
What is the SMILES notation for [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid?
The canonical SMILES for [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid is CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCOP(=O)(O)SCCC(=O)On3c(O)ccc3O)cc2)cc1.
What is the InChIKey of [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid?
The InChIKey is DUSYSJIPHGISSJ-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H28N5O8PS/c1-28(2)20-9-7-19(8-10-20)27-26-18-5-3-17(4-6-18)24(33)25-14-15-36-38(34,35)39-16-13-23(32)37-29-21(30)11-12-22(29)31/h3-12,30-31H,13-16H2,1-2H3,(H,25,33)(H,34,35)/b27-26+.
What are the key properties of [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid?
[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid has a molecular weight of 577.56 g/mol, XLogP of 4.01, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid is sourced from PubChem (CID 123633728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).