2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C31H43N2O4S- — CID 20648744

IUPAC2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCN(CC1CCCCC1)OCc1ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c2ccccc2C)c1
InChIInChI=1S/C31H44N2O4S/c1-4-5-18-33(21-24-12-7-6-8-13-24)37-22-25-15-16-27(28(20-25)26-14-10-9-11-23(26)2)30(34)32-29(31(35)36)17-19-38-3/h9-11,14-16,20,24,29H,4-8,12-13,17-19,21-22H2,1-3H3,(H,32,34)(H,35,36)/p-1
InChIKeyGWZJXRGJFACXSW-UHFFFAOYSA-M
MW539.76 g/mol
LogP5.38
Rot. Bonds15

About 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20648744) has the molecular formula C31H43N2O4S- and a molecular weight of 539.76 g/mol. Its IUPAC name is 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20648744
Molecular FormulaC31H43N2O4S-
Molecular Weight539.76 g/mol
Exact Mass539.29
IUPAC Name2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCN(CC1CCCCC1)OCc1ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c2ccccc2C)c1
InChIInChI=1S/C31H44N2O4S/c1-4-5-18-33(21-24-12-7-6-8-13-24)37-22-25-15-16-27(28(20-25)26-14-10-9-11-23(26)2)30(34)32-29(31(35)36)17-19-38-3/h9-11,14-16,20,24,29H,4-8,12-13,17-19,21-22H2,1-3H3,(H,32,34)(H,35,36)/p-1
InChIKeyGWZJXRGJFACXSW-UHFFFAOYSA-M
XLogP5.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648745
lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699413
(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91457455
methyl (2S)-2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70210767
lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699222
(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699127
lithium;(2S)-2-[[4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173014471
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173218976

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20648744) is 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCCCN(CC1CCCCC1)OCc1ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c2ccccc2C)c1.
What is the InChIKey of 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is GWZJXRGJFACXSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H44N2O4S/c1-4-5-18-33(21-24-12-7-6-8-13-24)37-22-25-15-16-27(28(20-25)26-14-10-9-11-23(26)2)30(34)32-29(31(35)36)17-19-38-3/h9-11,14-16,20,24,29H,4-8,12-13,17-19,21-22H2,1-3H3,(H,32,34)(H,35,36)/p-1.
What are the key properties of 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 539.76 g/mol, XLogP of 5.38, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20648744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).