2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C48H60N10O7S — CID 140528292

IUPAC2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C1NNNN1CCCC(=O)NCCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C48H60N10O7S/c1-48(2,25-11-12-31-65-45-33-40(36-16-5-3-6-17-36)32-41(53-45)37-18-7-4-8-19-37)47-55-56-57-58(47)28-13-22-44(59)49-26-14-29-64-30-15-27-50-46(60)39-23-24-43(51-34-39)54-52-35-38-20-9-10-21-42(38)66(61,62)63/h3-10,16-21,23-24,32-35,47,55-57H,11-15,22,25-31H2,1-2H3,(H,49,59)(H,50,60)(H,51,54)(H,61,62,63)/b52-35+
InChIKeyZCZWBULROQLRHG-RERHWPFLSA-N
MW921.14 g/mol
LogP6.36
Rot. Bonds26

About 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 140528292) has the molecular formula C48H60N10O7S and a molecular weight of 921.14 g/mol. Its IUPAC name is 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID140528292
Molecular FormulaC48H60N10O7S
Molecular Weight921.14 g/mol
Exact Mass920.44
IUPAC Name2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C1NNNN1CCCC(=O)NCCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C48H60N10O7S/c1-48(2,25-11-12-31-65-45-33-40(36-16-5-3-6-17-36)32-41(53-45)37-18-7-4-8-19-37)47-55-56-57-58(47)28-13-22-44(59)49-26-14-29-64-30-15-27-50-46(60)39-23-24-43(51-34-39)54-52-35-38-20-9-10-21-42(38)66(61,62)63/h3-10,16-21,23-24,32-35,47,55-57H,11-15,22,25-31H2,1-2H3,(H,49,59)(H,50,60)(H,51,54)(H,61,62,63)/b52-35+
InChIKeyZCZWBULROQLRHG-RERHWPFLSA-N
XLogP6.36
TPSA220.53 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.14
LogP ≤ 56.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid with MolForge

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Related Compounds

2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 10284519
2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
CID 91612874
5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide
CID 59078120
2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
CID 90802181
2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59642072
CID 172918532
CID 172918532
2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 172922702
3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid
CID 59887089
2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59643813
(2R)-2-[[(4S)-4-[[6-(benzyldiazenyl)pyridine-3-carbonyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoyl]amino]-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropane-1-sulfonic acid
CID 91936663
2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid
CID 59078078
(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexyl]amino]-3-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 59034072

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 140528292) is 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C1NNNN1CCCC(=O)NCCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.
What is the InChIKey of 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is ZCZWBULROQLRHG-RERHWPFLSA-N. The full InChI is InChI=1S/C48H60N10O7S/c1-48(2,25-11-12-31-65-45-33-40(36-16-5-3-6-17-36)32-41(53-45)37-18-7-4-8-19-37)47-55-56-57-58(47)28-13-22-44(59)49-26-14-29-64-30-15-27-50-46(60)39-23-24-43(51-34-39)54-52-35-38-20-9-10-21-42(38)66(61,62)63/h3-10,16-21,23-24,32-35,47,55-57H,11-15,22,25-31H2,1-2H3,(H,49,59)(H,50,60)(H,51,54)(H,61,62,63)/b52-35+.
What are the key properties of 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 921.14 g/mol, XLogP of 6.36, 26 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[5-[3-[3-[4-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazolidin-1-yl]butanoylamino]propoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 140528292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).