5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C36H40N6O6S — CID 135447683

IUPAC5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCCOC[C@H](CC(C)C)N(Cc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C36H40N6O6S/c1-5-48-23-30(18-24(2)3)42(22-27-6-10-28(11-7-27)39-40-29-12-15-35(43)32(19-29)36(44)45)49(46,47)31-13-8-26(9-14-31)21-41-25(4)38-33-20-37-17-16-34(33)41/h6-17,19-20,24,30,43H,5,18,21-23H2,1-4H3,(H,44,45)/b40-39+/t30-/m0/s1
InChIKeyUFKAYLMWVBNPFV-YIISGISPSA-N
MW684.82 g/mol
LogP7.25
Rot. Bonds15

About 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 135447683) has the molecular formula C36H40N6O6S and a molecular weight of 684.82 g/mol. Its IUPAC name is 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID135447683
Molecular FormulaC36H40N6O6S
Molecular Weight684.82 g/mol
Exact Mass684.27
IUPAC Name5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCCOC[C@H](CC(C)C)N(Cc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C36H40N6O6S/c1-5-48-23-30(18-24(2)3)42(22-27-6-10-28(11-7-27)39-40-29-12-15-35(43)32(19-29)36(44)45)49(46,47)31-13-8-26(9-14-31)21-41-25(4)38-33-20-37-17-16-34(33)41/h6-17,19-20,24,30,43H,5,18,21-23H2,1-4H3,(H,44,45)/b40-39+/t30-/m0/s1
InChIKeyUFKAYLMWVBNPFV-YIISGISPSA-N
XLogP7.25
TPSA159.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 135447683) is 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid is CCOC[C@H](CC(C)C)N(Cc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is UFKAYLMWVBNPFV-YIISGISPSA-N. The full InChI is InChI=1S/C36H40N6O6S/c1-5-48-23-30(18-24(2)3)42(22-27-6-10-28(11-7-27)39-40-29-12-15-35(43)32(19-29)36(44)45)49(46,47)31-13-8-26(9-14-31)21-41-25(4)38-33-20-37-17-16-34(33)41/h6-17,19-20,24,30,43H,5,18,21-23H2,1-4H3,(H,44,45)/b40-39+/t30-/m0/s1.
What are the key properties of 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 684.82 g/mol, XLogP of 7.25, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[[(2S)-1-ethoxy-4-methylpentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 135447683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).