N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide

C23H21NO5 — CID 158152526

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CO)cc2)cc1)C(=O)CO
InChIInChI=1S/C23H21NO5/c1-16(27)22(21(28)15-26)24-23(29)20-12-10-18(11-13-20)5-3-2-4-17-6-8-19(14-25)9-7-17/h6-13,16,22,25-27H,14-15H2,1H3,(H,24,29)/t16-,22+/m1/s1
InChIKeyFVHDYTQIGNJJTE-ZHRRBRCNSA-N
MW391.42 g/mol
LogP0.62
Rot. Bonds6

About N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide (PubChem CID 158152526) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
PubChem CID158152526
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CO)cc2)cc1)C(=O)CO
InChIInChI=1S/C23H21NO5/c1-16(27)22(21(28)15-26)24-23(29)20-12-10-18(11-13-20)5-3-2-4-17-6-8-19(14-25)9-7-17/h6-13,16,22,25-27H,14-15H2,1H3,(H,24,29)/t16-,22+/m1/s1
InChIKeyFVHDYTQIGNJJTE-ZHRRBRCNSA-N
XLogP0.62
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.62
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-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
4-[4-(4-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[ethyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 58342457
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide
CID 58343255
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(methanesulfonamido)phenyl]ethynyl]benzamide
CID 58343283
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(2-pyridin-3-ylethynyl)benzamide
CID 58343493
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342663
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide
CID 58342926
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide (CID 158152526) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CO)cc2)cc1)C(=O)CO.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide?
The InChIKey is FVHDYTQIGNJJTE-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H21NO5/c1-16(27)22(21(28)15-26)24-23(29)20-12-10-18(11-13-20)5-3-2-4-17-6-8-19(14-25)9-7-17/h6-13,16,22,25-27H,14-15H2,1H3,(H,24,29)/t16-,22+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 391.42 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 158152526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).