N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide

C19H22N2O4 — CID 159795250

IUPACN-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide
SMILESCNC(C)(C)[C@H](NC(=O)c1ccc(C#CC#CCO)cc1)C(=O)CO
InChIInChI=1S/C19H22N2O4/c1-19(2,20-3)17(16(24)13-23)21-18(25)15-10-8-14(9-11-15)7-5-4-6-12-22/h8-11,17,20,22-23H,12-13H2,1-3H3,(H,21,25)/t17-/m1/s1
InChIKeyINOHRXODVIASRT-QGZVFWFLSA-N
MW342.40 g/mol
LogP-0.31
Rot. Bonds6

About N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide

N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide (PubChem CID 159795250) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide
PubChem CID159795250
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC NameN-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide
SMILESCNC(C)(C)[C@H](NC(=O)c1ccc(C#CC#CCO)cc1)C(=O)CO
InChIInChI=1S/C19H22N2O4/c1-19(2,20-3)17(16(24)13-23)21-18(25)15-10-8-14(9-11-15)7-5-4-6-12-22/h8-11,17,20,22-23H,12-13H2,1-3H3,(H,21,25)/t17-/m1/s1
InChIKeyINOHRXODVIASRT-QGZVFWFLSA-N
XLogP-0.31
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide
CID 118161276
N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
CID 58342757
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide
CID 158495577
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide
CID 161192194
4-[4-(4-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
N-(1-cyclopropylpropan-2-yl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 63994001
methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 118161102

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide?
The IUPAC name of N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide (CID 159795250) is N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide.
What is the SMILES notation for N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide?
The canonical SMILES for N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide is CNC(C)(C)[C@H](NC(=O)c1ccc(C#CC#CCO)cc1)C(=O)CO.
What is the InChIKey of N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide?
The InChIKey is INOHRXODVIASRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-19(2,20-3)17(16(24)13-23)21-18(25)15-10-8-14(9-11-15)7-5-4-6-12-22/h8-11,17,20,22-23H,12-13H2,1-3H3,(H,21,25)/t17-/m1/s1.
What are the key properties of N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide?
N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide has a molecular weight of 342.40 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide is sourced from PubChem (CID 159795250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).