N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide

C23H26N2O4 — CID 58342711

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2CN(C)C)cc1)C(=O)CO
InChIInChI=1S/C23H26N2O4/c1-16(27)22(21(28)15-26)24-23(29)19-12-9-17(10-13-19)8-11-18-6-4-5-7-20(18)14-25(2)3/h4-7,9-10,12-13,16,22,26-27H,14-15H2,1-3H3,(H,24,29)/t16-,22+/m1/s1
InChIKeyIZFIBFQIFPEYAU-ZHRRBRCNSA-N
MW394.47 g/mol
LogP1.19
Rot. Bonds7

About N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide (PubChem CID 58342711) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
PubChem CID58342711
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2CN(C)C)cc1)C(=O)CO
InChIInChI=1S/C23H26N2O4/c1-16(27)22(21(28)15-26)24-23(29)19-12-9-17(10-13-19)8-11-18-6-4-5-7-20(18)14-25(2)3/h4-7,9-10,12-13,16,22,26-27H,14-15H2,1-3H3,(H,24,29)/t16-,22+/m1/s1
InChIKeyIZFIBFQIFPEYAU-ZHRRBRCNSA-N
XLogP1.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343427
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-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526
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-[2-[4-(methanesulfonamido)phenyl]ethynyl]benzamide
CID 58343283
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-phenylbutanoylamino)phenyl]ethynyl]benzamide
CID 158918730
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
4-[2-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343019
2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid
CID 58342919

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide (CID 58342711) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2CN(C)C)cc1)C(=O)CO.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide?
The InChIKey is IZFIBFQIFPEYAU-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(27)22(21(28)15-26)24-23(29)19-12-9-17(10-13-19)8-11-18-6-4-5-7-20(18)14-25(2)3/h4-7,9-10,12-13,16,22,26-27H,14-15H2,1-3H3,(H,24,29)/t16-,22+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide has a molecular weight of 394.47 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 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-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58342711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).