5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine

C36H43N10O10S2- — CID 136932731

IUPAC5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine
SMILESCCCNS(=O)(=O)c1cc(/N=N/c2c(C)c(NC=O)c(=O)n(CC)c2O)ccc1-c1ccc(/N=N/c2c(C)c(C(N)=O)c(=O)n(CC)c2O)cc1N(CCC)S(=O)[O-]
InChIInChI=1S/C36H44N10O10S2/c1-7-15-39-58(55,56)27-18-23(41-43-31-21(6)29(38-19-47)34(50)45(10-4)36(31)52)12-14-25(27)24-13-11-22(17-26(24)46(16-8-2)57(53)54)40-42-30-20(5)28(32(37)48)33(49)44(9-3)35(30)51/h11-14,17-19,39,51-52H,7-10,15-16H2,1-6H3,(H2,37,48)(H,38,47)(H,53,54)/p-1/b42-40+,43-41+
InChIKeyUQSAZAICYSKDTO-IZRQRQPJSA-M
MW839.93 g/mol
LogP4.94
Rot. Bonds18

About 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine

5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine (PubChem CID 136932731) has the molecular formula C36H43N10O10S2- and a molecular weight of 839.93 g/mol. Its IUPAC name is 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine.

Molecular Properties

Compound Name5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine
PubChem CID136932731
Molecular FormulaC36H43N10O10S2-
Molecular Weight839.93 g/mol
Exact Mass839.26
IUPAC Name5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine
SMILESCCCNS(=O)(=O)c1cc(/N=N/c2c(C)c(NC=O)c(=O)n(CC)c2O)ccc1-c1ccc(/N=N/c2c(C)c(C(N)=O)c(=O)n(CC)c2O)cc1N(CCC)S(=O)[O-]
InChIInChI=1S/C36H44N10O10S2/c1-7-15-39-58(55,56)27-18-23(41-43-31-21(6)29(38-19-47)34(50)45(10-4)36(31)52)12-14-25(27)24-13-11-22(17-26(24)46(16-8-2)57(53)54)40-42-30-20(5)28(32(37)48)33(49)44(9-3)35(30)51/h11-14,17-19,39,51-52H,7-10,15-16H2,1-6H3,(H2,37,48)(H,38,47)(H,53,54)/p-1/b42-40+,43-41+
InChIKeyUQSAZAICYSKDTO-IZRQRQPJSA-M
XLogP4.94
TPSA295.63 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.93
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine?
The IUPAC name of 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine (CID 136932731) is 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine.
What is the SMILES notation for 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine?
The canonical SMILES for 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine is CCCNS(=O)(=O)c1cc(/N=N/c2c(C)c(NC=O)c(=O)n(CC)c2O)ccc1-c1ccc(/N=N/c2c(C)c(C(N)=O)c(=O)n(CC)c2O)cc1N(CCC)S(=O)[O-].
What is the InChIKey of 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine?
The InChIKey is UQSAZAICYSKDTO-IZRQRQPJSA-M. The full InChI is InChI=1S/C36H44N10O10S2/c1-7-15-39-58(55,56)27-18-23(41-43-31-21(6)29(38-19-47)34(50)45(10-4)36(31)52)12-14-25(27)24-13-11-22(17-26(24)46(16-8-2)57(53)54)40-42-30-20(5)28(32(37)48)33(49)44(9-3)35(30)51/h11-14,17-19,39,51-52H,7-10,15-16H2,1-6H3,(H2,37,48)(H,38,47)(H,53,54)/p-1/b42-40+,43-41+.
What are the key properties of 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine?
5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine has a molecular weight of 839.93 g/mol, XLogP of 4.94, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-1-ethyl-3-[[4-[4-[(1-ethyl-5-formamido-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-2-hydroxy-4-methyl-6-oxopyridine is sourced from PubChem (CID 136932731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).