[[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate

C25H31N5O6S — CID 57079735

IUPAC[[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate
SMILESCC1CCC(O)(C(CC(O)C(Cc2cscn2)NOC(=O)c2cnc3ccccc3n2)C(=O)NO)CC1
InChIInChI=1S/C25H31N5O6S/c1-15-6-8-25(34,9-7-15)17(23(32)29-35)11-22(31)20(10-16-13-37-14-27-16)30-36-24(33)21-12-26-18-4-2-3-5-19(18)28-21/h2-5,12-15,17,20,22,30-31,34-35H,6-11H2,1H3,(H,29,32)
InChIKeySHPKTKVNPADZMY-UHFFFAOYSA-N
MW529.62 g/mol
LogP2.17
Rot. Bonds10

About [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate

[[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate (PubChem CID 57079735) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate
PubChem CID57079735
Molecular FormulaC25H31N5O6S
Molecular Weight529.62 g/mol
Exact Mass529.20
IUPAC Name[[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate
SMILESCC1CCC(O)(C(CC(O)C(Cc2cscn2)NOC(=O)c2cnc3ccccc3n2)C(=O)NO)CC1
InChIInChI=1S/C25H31N5O6S/c1-15-6-8-25(34,9-7-15)17(23(32)29-35)11-22(31)20(10-16-13-37-14-27-16)30-36-24(33)21-12-26-18-4-2-3-5-19(18)28-21/h2-5,12-15,17,20,22,30-31,34-35H,6-11H2,1H3,(H,29,32)
InChIKeySHPKTKVNPADZMY-UHFFFAOYSA-N
XLogP2.17
TPSA166.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate?
The IUPAC name of [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate (CID 57079735) is [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate.
What is the SMILES notation for [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate?
The canonical SMILES for [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate is CC1CCC(O)(C(CC(O)C(Cc2cscn2)NOC(=O)c2cnc3ccccc3n2)C(=O)NO)CC1.
What is the InChIKey of [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate?
The InChIKey is SHPKTKVNPADZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S/c1-15-6-8-25(34,9-7-15)17(23(32)29-35)11-22(31)20(10-16-13-37-14-27-16)30-36-24(33)21-12-26-18-4-2-3-5-19(18)28-21/h2-5,12-15,17,20,22,30-31,34-35H,6-11H2,1H3,(H,29,32).
What are the key properties of [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate?
[[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 2.17, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-hydroxy-6-(hydroxyamino)-5-(1-hydroxy-4-methylcyclohexyl)-6-oxo-1-(1,3-thiazol-4-yl)hexan-2-yl]amino] quinoxaline-2-carboxylate is sourced from PubChem (CID 57079735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).