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

C36H38N6O7S — CID 135542374

IUPAC5-[[4-[[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCCOC(=O)[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/C36H38N6O7S/c1-5-49-36(46)33(18-23(2)3)42(22-26-6-10-27(11-7-26)39-40-28-12-15-34(43)30(19-28)35(44)45)50(47,48)29-13-8-25(9-14-29)21-41-24(4)38-31-20-37-17-16-32(31)41/h6-17,19-20,23,33,43H,5,18,21-22H2,1-4H3,(H,44,45)/b40-39+/t33-/m0/s1
InChIKeyJGNFJRHNVQMRAY-JEFPPREJSA-N
MW698.80 g/mol
LogP6.78
Rot. Bonds14

About 5-[[4-[[[(2S)-1-ethoxy-4-methyl-1-oxopentan-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-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 135542374) has the molecular formula C36H38N6O7S and a molecular weight of 698.80 g/mol. Its IUPAC name is 5-[[4-[[[(2S)-1-ethoxy-4-methyl-1-oxopentan-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-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID135542374
Molecular FormulaC36H38N6O7S
Molecular Weight698.80 g/mol
Exact Mass698.25
IUPAC Name5-[[4-[[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCCOC(=O)[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/C36H38N6O7S/c1-5-49-36(46)33(18-23(2)3)42(22-26-6-10-27(11-7-26)39-40-28-12-15-34(43)30(19-28)35(44)45)50(47,48)29-13-8-25(9-14-29)21-41-24(4)38-31-20-37-17-16-32(31)41/h6-17,19-20,23,33,43H,5,18,21-22H2,1-4H3,(H,44,45)/b40-39+/t33-/m0/s1
InChIKeyJGNFJRHNVQMRAY-JEFPPREJSA-N
XLogP6.78
TPSA176.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-methyl-1-oxopentan-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-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 135542374) is 5-[[4-[[[(2S)-1-ethoxy-4-methyl-1-oxopentan-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-methyl-1-oxopentan-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-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid is CCOC(=O)[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-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is JGNFJRHNVQMRAY-JEFPPREJSA-N. The full InChI is InChI=1S/C36H38N6O7S/c1-5-49-36(46)33(18-23(2)3)42(22-26-6-10-27(11-7-26)39-40-28-12-15-34(43)30(19-28)35(44)45)50(47,48)29-13-8-25(9-14-29)21-41-24(4)38-31-20-37-17-16-32(31)41/h6-17,19-20,23,33,43H,5,18,21-22H2,1-4H3,(H,44,45)/b40-39+/t33-/m0/s1.
What are the key properties of 5-[[4-[[[(2S)-1-ethoxy-4-methyl-1-oxopentan-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-methyl-1-oxopentan-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 698.80 g/mol, XLogP of 6.78, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[[(2S)-1-ethoxy-4-methyl-1-oxopentan-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 135542374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).