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

C36H36N6O8S — CID 135507722

IUPAC5-[[4-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCCOC(=O)[C@H](CC(C)C)N(C(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C36H36N6O8S/c1-5-50-36(47)32(18-22(2)3)42(34(44)25-8-10-26(11-9-25)39-40-27-12-15-33(43)29(19-27)35(45)46)51(48,49)28-13-6-24(7-14-28)21-41-23(4)38-30-20-37-17-16-31(30)41/h6-17,19-20,22,32,43H,5,18,21H2,1-4H3,(H,45,46)/b40-39+/t32-/m0/s1
InChIKeyDDVYQXBOBMFAKP-VBYOUPSXSA-N
MW712.79 g/mol
LogP6.42
Rot. Bonds13

About 5-[[4-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamoyl]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]sulfonylcarbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 135507722) has the molecular formula C36H36N6O8S and a molecular weight of 712.79 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]sulfonylcarbamoyl]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]sulfonylcarbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID135507722
Molecular FormulaC36H36N6O8S
Molecular Weight712.79 g/mol
Exact Mass712.23
IUPAC Name5-[[4-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCCOC(=O)[C@H](CC(C)C)N(C(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C36H36N6O8S/c1-5-50-36(47)32(18-22(2)3)42(34(44)25-8-10-26(11-9-25)39-40-27-12-15-33(43)29(19-27)35(45)46)51(48,49)28-13-6-24(7-14-28)21-41-23(4)38-30-20-37-17-16-31(30)41/h6-17,19-20,22,32,43H,5,18,21H2,1-4H3,(H,45,46)/b40-39+/t32-/m0/s1
InChIKeyDDVYQXBOBMFAKP-VBYOUPSXSA-N
XLogP6.42
TPSA193.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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]sulfonylcarbamoyl]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]sulfonylcarbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 135507722) is 5-[[4-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamoyl]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]sulfonylcarbamoyl]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]sulfonylcarbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid is CCOC(=O)[C@H](CC(C)C)N(C(=O)c1ccc(/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]sulfonylcarbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is DDVYQXBOBMFAKP-VBYOUPSXSA-N. The full InChI is InChI=1S/C36H36N6O8S/c1-5-50-36(47)32(18-22(2)3)42(34(44)25-8-10-26(11-9-25)39-40-27-12-15-33(43)29(19-27)35(45)46)51(48,49)28-13-6-24(7-14-28)21-41-23(4)38-30-20-37-17-16-31(30)41/h6-17,19-20,22,32,43H,5,18,21H2,1-4H3,(H,45,46)/b40-39+/t32-/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]sulfonylcarbamoyl]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]sulfonylcarbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 712.79 g/mol, XLogP of 6.42, 13 rotatable bonds, 2 hydrogen bond donors, and 12 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]sulfonylcarbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 135507722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).