N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide

C23H29NO4 — CID 58342840

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(CCCCCc2ccccc2)cc1)C(=O)CO
InChIInChI=1S/C23H29NO4/c1-17(26)22(21(27)16-25)24-23(28)20-14-12-19(13-15-20)11-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,17,22,25-26H,3,6-7,10-11,16H2,1H3,(H,24,28)/t17-,22+/m1/s1
InChIKeyPNVGQPHFVBAGPZ-VGSWGCGISA-N
MW383.49 g/mol
LogP2.68
Rot. Bonds11

About N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide (PubChem CID 58342840) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
PubChem CID58342840
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(CCCCCc2ccccc2)cc1)C(=O)CO
InChIInChI=1S/C23H29NO4/c1-17(26)22(21(27)16-25)24-23(28)20-14-12-19(13-15-20)11-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,17,22,25-26H,3,6-7,10-11,16H2,1H3,(H,24,28)/t17-,22+/m1/s1
InChIKeyPNVGQPHFVBAGPZ-VGSWGCGISA-N
XLogP2.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343538
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-phenylbutanoylamino)phenyl]ethynyl]benzamide
CID 158918730
4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342514
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-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane
CID 159832303
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(4-hydroxyphenyl)benzamide
CID 58343342
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526
4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate
CID 58342914

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide?
The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide (CID 58342840) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(CCCCCc2ccccc2)cc1)C(=O)CO.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide?
The InChIKey is PNVGQPHFVBAGPZ-VGSWGCGISA-N. The full InChI is InChI=1S/C23H29NO4/c1-17(26)22(21(27)16-25)24-23(28)20-14-12-19(13-15-20)11-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,17,22,25-26H,3,6-7,10-11,16H2,1H3,(H,24,28)/t17-,22+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide has a molecular weight of 383.49 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide is sourced from PubChem (CID 58342840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).