(2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide

C28H38N2O3 — CID 100606311

IUPAC(2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C28H38N2O3/c1-4-26(28(32)29-24-13-9-6-10-14-24)30(16-15-23-11-7-5-8-12-23)27(31)20-33-25-18-21(2)17-22(3)19-25/h5,7-8,11-12,17-19,24,26H,4,6,9-10,13-16,20H2,1-3H3,(H,29,32)/t26-/m0/s1
InChIKeyCOGVTNYPQCTLMM-SANMLTNESA-N
MW450.62 g/mol
LogP4.98
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide

(2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 100606311) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID100606311
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C28H38N2O3/c1-4-26(28(32)29-24-13-9-6-10-14-24)30(16-15-23-11-7-5-8-12-23)27(31)20-33-25-18-21(2)17-22(3)19-25/h5,7-8,11-12,17-19,24,26H,4,6,9-10,13-16,20H2,1-3H3,(H,29,32)/t26-/m0/s1
InChIKeyCOGVTNYPQCTLMM-SANMLTNESA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide with MolForge

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Related Compounds

2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132706923
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606971
2-[[2-(3-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132612029
(2R)-N-cyclohexyl-2-[(2-phenylacetyl)-(2-phenylethyl)amino]butanamide
CID 100601484
(2S)-N-cyclohexyl-2-[[2-(3-methylphenyl)acetyl]-(2-phenylethyl)amino]butanamide
CID 100608811
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
(2R)-N-cyclohexyl-2-[4-(4-methylphenoxy)butanoyl-(2-phenylethyl)amino]butanamide
CID 100606400
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethylphenyl)acetyl]-(2-phenylethyl)amino]butanamide
CID 100607515
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602083
N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132614969
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625742
(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100608397

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide (CID 100606311) is (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is COGVTNYPQCTLMM-SANMLTNESA-N. The full InChI is InChI=1S/C28H38N2O3/c1-4-26(28(32)29-24-13-9-6-10-14-24)30(16-15-23-11-7-5-8-12-23)27(31)20-33-25-18-21(2)17-22(3)19-25/h5,7-8,11-12,17-19,24,26H,4,6,9-10,13-16,20H2,1-3H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 450.62 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 100606311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).