N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide

C20H20N4O4 — CID 59417011

IUPACN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide
SMILESCn1cc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc2)cn1
InChIInChI=1S/C20H20N4O4/c1-20(2,27)17(19(26)23-28)22-18(25)16-10-8-14(9-11-16)6-4-5-7-15-12-21-24(3)13-15/h8-13,17,27-28H,1-3H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyXNGXPDSFGARSOP-QGZVFWFLSA-N
MW380.40 g/mol
LogP0.20
Rot. Bonds4

About N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide

N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide (PubChem CID 59417011) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide
PubChem CID59417011
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide
SMILESCn1cc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc2)cn1
InChIInChI=1S/C20H20N4O4/c1-20(2,27)17(19(26)23-28)22-18(25)16-10-8-14(9-11-16)6-4-5-7-15-12-21-24(3)13-15/h8-13,17,27-28H,1-3H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyXNGXPDSFGARSOP-QGZVFWFLSA-N
XLogP0.20
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide
CID 130347629
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 59417202
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide
CID 86297527
4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid
CID 59416972
4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 86297732
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide
CID 86295933
4-[6-(3-fluoropyrrolidin-1-yl)hexa-1,3-diynyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 86298350
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide
CID 73293569
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide
CID 89047931
N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide
CID 87085407

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide (CID 59417011) is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide is Cn1cc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc2)cn1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide?
The InChIKey is XNGXPDSFGARSOP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-20(2,27)17(19(26)23-28)22-18(25)16-10-8-14(9-11-16)6-4-5-7-15-12-21-24(3)13-15/h8-13,17,27-28H,1-3H3,(H,22,25)(H,23,26)/t17-/m1/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide?
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide has a molecular weight of 380.40 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59417011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).