N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide

C26H42N2O2S2 — CID 129072572

IUPACN-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide
SMILESCC(C)=Cc1ccc(C(=O)NCCNC(=O)CCC(C)(C)SSCCCCC(C)C)cc1
InChIInChI=1S/C26H42N2O2S2/c1-20(2)9-7-8-18-31-32-26(5,6)15-14-24(29)27-16-17-28-25(30)23-12-10-22(11-13-23)19-21(3)4/h10-13,19-20H,7-9,14-18H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyQXLILINPIXXYDO-UHFFFAOYSA-N
MW478.77 g/mol
LogP6.72
Rot. Bonds15

About N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide

N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide (PubChem CID 129072572) has the molecular formula C26H42N2O2S2 and a molecular weight of 478.77 g/mol. Its IUPAC name is N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide
PubChem CID129072572
Molecular FormulaC26H42N2O2S2
Molecular Weight478.77 g/mol
Exact Mass478.27
IUPAC NameN-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide
SMILESCC(C)=Cc1ccc(C(=O)NCCNC(=O)CCC(C)(C)SSCCCCC(C)C)cc1
InChIInChI=1S/C26H42N2O2S2/c1-20(2)9-7-8-18-31-32-26(5,6)15-14-24(29)27-16-17-28-25(30)23-12-10-22(11-13-23)19-21(3)4/h10-13,19-20H,7-9,14-18H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyQXLILINPIXXYDO-UHFFFAOYSA-N
XLogP6.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methylhexyl)-4-(propylamino)benzamide
CID 115327309
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CID 22753103
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CID 47101423
N-[2-(4-aminopentanoylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 120560978
4-chloro-N-[2-[4-(methylamino)butanoylamino]ethyl]benzamide;hydrochloride
CID 119703400
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide
CID 118423529
4-[[4-(4-methylpentylcarbamoyl)benzoyl]amino]butylazanide;rubidium(1+)
CID 171640058
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
N-[4-(3-hydroxybutylamino)-4-oxobutyl]benzamide
CID 111433432
4,4-dimethyl-N-(3-methylbutyl)pentanamide
CID 135139773
4-[hydroxy(dimethyl)silyl]-N-(4-methylpentyl)benzamide
CID 157299766

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide?
The IUPAC name of N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide (CID 129072572) is N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide.
What is the SMILES notation for N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide?
The canonical SMILES for N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide is CC(C)=Cc1ccc(C(=O)NCCNC(=O)CCC(C)(C)SSCCCCC(C)C)cc1.
What is the InChIKey of N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide?
The InChIKey is QXLILINPIXXYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O2S2/c1-20(2)9-7-8-18-31-32-26(5,6)15-14-24(29)27-16-17-28-25(30)23-12-10-22(11-13-23)19-21(3)4/h10-13,19-20H,7-9,14-18H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide?
N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide has a molecular weight of 478.77 g/mol, XLogP of 6.72, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-methyl-4-(5-methylhexyldisulfanyl)pentanoyl]amino]ethyl]-4-(2-methylprop-1-enyl)benzamide is sourced from PubChem (CID 129072572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).