N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide

C28H38N2O3 — CID 100520067

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide
SMILESCc1ccc(OCCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H38N2O3/c1-22-15-17-26(18-16-22)33-21-9-14-27(31)30(20-19-24-10-5-3-6-11-24)23(2)28(32)29-25-12-7-4-8-13-25/h3,5-6,10-11,15-18,23,25H,4,7-9,12-14,19-21H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyXVKTZRARDFJROL-QHCPKHFHSA-N
MW450.62 g/mol
LogP5.06
Rot. Bonds11

About N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide (PubChem CID 100520067) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide
PubChem CID100520067
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide
SMILESCc1ccc(OCCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H38N2O3/c1-22-15-17-26(18-16-22)33-21-9-14-27(31)30(20-19-24-10-5-3-6-11-24)23(2)28(32)29-25-12-7-4-8-13-25/h3,5-6,10-11,15-18,23,25H,4,7-9,12-14,19-21H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyXVKTZRARDFJROL-QHCPKHFHSA-N
XLogP5.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-[4-(4-methylphenoxy)butanoyl-(2-phenylethyl)amino]butanamide
CID 100606400
(2R)-N-cyclohexyl-2-[2-phenylethyl(3-phenylpropanoyl)amino]propanamide
CID 100517141
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623161
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133251250
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100514801
N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132613775
(2S)-N-cyclohexyl-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 100520603
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)sulfanylacetyl]-(2-phenylethyl)amino]propanamide
CID 100516837
(2R)-N-cyclohexyl-2-[2-phenylethyl(propanoyl)amino]propanamide
CID 100521838
2-[benzyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 132985498
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)butanamide
CID 132616176
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 133253343

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide (CID 100520067) is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide is Cc1ccc(OCCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide?
The InChIKey is XVKTZRARDFJROL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-22-15-17-26(18-16-22)33-21-9-14-27(31)30(20-19-24-10-5-3-6-11-24)23(2)28(32)29-25-12-7-4-8-13-25/h3,5-6,10-11,15-18,23,25H,4,7-9,12-14,19-21H2,1-2H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide has a molecular weight of 450.62 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 100520067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).