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

C27H32N2O4 — CID 58343348

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CCC3CCCNC3)cc2)cc1)C(=O)CO
InChIInChI=1S/C27H32N2O4/c1-19(31)26(25(32)18-30)29-27(33)24-14-12-22(13-15-24)9-8-20-4-6-21(7-5-20)10-11-23-3-2-16-28-17-23/h4-7,12-15,19,23,26,28,30-31H,2-3,10-11,16-18H2,1H3,(H,29,33)/t19-,23?,26+/m1/s1
InChIKeyZRKAZIWGCSTMDZ-YBFKRTLCSA-N
MW448.56 g/mol
LogP2.06
Rot. Bonds8

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

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide (PubChem CID 58343348) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide
PubChem CID58343348
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CCC3CCCNC3)cc2)cc1)C(=O)CO
InChIInChI=1S/C27H32N2O4/c1-19(31)26(25(32)18-30)29-27(33)24-14-12-22(13-15-24)9-8-20-4-6-21(7-5-20)10-11-23-3-2-16-28-17-23/h4-7,12-15,19,23,26,28,30-31H,2-3,10-11,16-18H2,1H3,(H,29,33)/t19-,23?,26+/m1/s1
InChIKeyZRKAZIWGCSTMDZ-YBFKRTLCSA-N
XLogP2.06
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.06
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

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cyclobutylethyl)phenyl]ethynyl]benzamide
CID 58343184
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cycloheptylethyl)phenyl]ethynyl]benzamide
CID 58343305
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-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
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-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide
CID 58342926
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
4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 159367410
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343014

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide (CID 58343348) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CCC3CCCNC3)cc2)cc1)C(=O)CO.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide?
The InChIKey is ZRKAZIWGCSTMDZ-YBFKRTLCSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-19(31)26(25(32)18-30)29-27(33)24-14-12-22(13-15-24)9-8-20-4-6-21(7-5-20)10-11-23-3-2-16-28-17-23/h4-7,12-15,19,23,26,28,30-31H,2-3,10-11,16-18H2,1H3,(H,29,33)/t19-,23?,26+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide has a molecular weight of 448.56 g/mol, XLogP of 2.06, 8 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-[2-[4-(2-piperidin-3-ylethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).