(2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide

C23H24FN3O6 — CID 90436374

IUPAC(2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
SMILESCNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(C(O)CO)c(F)c2)cc1
InChIInChI=1S/C23H24FN3O6/c1-23(21(31)25-2,22(32)26-33)27(3)20(30)16-9-6-14(7-10-16)4-5-15-8-11-17(18(24)12-15)19(29)13-28/h6-12,19,28-29,33H,13H2,1-3H3,(H,25,31)(H,26,32)/t19?,23-/m0/s1
InChIKeyJATOAKMBYNINOC-BVHINDKJSA-N
MW457.46 g/mol
LogP0.33
Rot. Bonds6

About (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide

(2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide (PubChem CID 90436374) has the molecular formula C23H24FN3O6 and a molecular weight of 457.46 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
PubChem CID90436374
Molecular FormulaC23H24FN3O6
Molecular Weight457.46 g/mol
Exact Mass457.16
IUPAC Name(2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
SMILESCNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(C(O)CO)c(F)c2)cc1
InChIInChI=1S/C23H24FN3O6/c1-23(21(31)25-2,22(32)26-33)27(3)20(30)16-9-6-14(7-10-16)4-5-15-8-11-17(18(24)12-15)19(29)13-28/h6-12,19,28-29,33H,13H2,1-3H3,(H,25,31)(H,26,32)/t19?,23-/m0/s1
InChIKeyJATOAKMBYNINOC-BVHINDKJSA-N
XLogP0.33
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 158702906
N-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 130207812
4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide
CID 160903866
(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89412990
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 89413561
[[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate
CID 146408797
2-[[4-[2-[4-[[cyclopropyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413419
(2S)-2-[[4-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413203
N-hydroxy-2-[[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 78127539
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673247
(2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 118671382
(2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 89413123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The IUPAC name of (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide (CID 90436374) is (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide.
What is the SMILES notation for (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The canonical SMILES for (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide is CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(C(O)CO)c(F)c2)cc1.
What is the InChIKey of (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The InChIKey is JATOAKMBYNINOC-BVHINDKJSA-N. The full InChI is InChI=1S/C23H24FN3O6/c1-23(21(31)25-2,22(32)26-33)27(3)20(30)16-9-6-14(7-10-16)4-5-15-8-11-17(18(24)12-15)19(29)13-28/h6-12,19,28-29,33H,13H2,1-3H3,(H,25,31)(H,26,32)/t19?,23-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
(2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide has a molecular weight of 457.46 g/mol, XLogP of 0.33, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide is sourced from PubChem (CID 90436374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).