methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate

C25H30N6O7S — CID 169172121

IUPACmethyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2cn(Cc3ccc(NC(=O)C(CC(C)C)C(=O)NO)cc3)nn2)cc1
InChIInChI=1S/C25H30N6O7S/c1-16(2)12-22(24(33)29-35)23(32)27-19-8-4-17(5-9-19)14-31-15-20(28-30-31)13-26-39(36,37)21-10-6-18(7-11-21)25(34)38-3/h4-11,15-16,22,26,35H,12-14H2,1-3H3,(H,27,32)(H,29,33)
InChIKeyYKBHEVOKTWBBRC-UHFFFAOYSA-N
MW558.62 g/mol
LogP1.70
Rot. Bonds12

About methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate

methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate (PubChem CID 169172121) has the molecular formula C25H30N6O7S and a molecular weight of 558.62 g/mol. Its IUPAC name is methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate
PubChem CID169172121
Molecular FormulaC25H30N6O7S
Molecular Weight558.62 g/mol
Exact Mass558.19
IUPAC Namemethyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2cn(Cc3ccc(NC(=O)C(CC(C)C)C(=O)NO)cc3)nn2)cc1
InChIInChI=1S/C25H30N6O7S/c1-16(2)12-22(24(33)29-35)23(32)27-19-8-4-17(5-9-19)14-31-15-20(28-30-31)13-26-39(36,37)21-10-6-18(7-11-21)25(34)38-3/h4-11,15-16,22,26,35H,12-14H2,1-3H3,(H,27,32)(H,29,33)
InChIKeyYKBHEVOKTWBBRC-UHFFFAOYSA-N
XLogP1.70
TPSA181.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate
CID 169172113
ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate
CID 169172065
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate
CID 102512129
ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172063
methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
CID 177434929
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate
CID 66837875
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947083
N-(4-ethylphenyl)-4-(2-methylpropylsulfamoyl)benzamide
CID 109058950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate (CID 169172121) is methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCc2cn(Cc3ccc(NC(=O)C(CC(C)C)C(=O)NO)cc3)nn2)cc1.
What is the InChIKey of methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate?
The InChIKey is YKBHEVOKTWBBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O7S/c1-16(2)12-22(24(33)29-35)23(32)27-19-8-4-17(5-9-19)14-31-15-20(28-30-31)13-26-39(36,37)21-10-6-18(7-11-21)25(34)38-3/h4-11,15-16,22,26,35H,12-14H2,1-3H3,(H,27,32)(H,29,33).
What are the key properties of methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate?
methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate has a molecular weight of 558.62 g/mol, XLogP of 1.70, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 169172121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).