(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide

C28H38N2O2S — CID 100516935

IUPAC(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H38N2O2S/c1-21-16-22(2)18-25(17-21)19-33-20-27(31)30(15-14-24-10-6-4-7-11-24)23(3)28(32)29-26-12-8-5-9-13-26/h4,6-7,10-11,16-18,23,26H,5,8-9,12-15,19-20H2,1-3H3,(H,29,32)/t23-/m1/s1
InChIKeyIHGZAMSKDWDMNM-HSZRJFAPSA-N
MW466.69 g/mol
LogP5.45
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 100516935) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID100516935
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC Name(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H38N2O2S/c1-21-16-22(2)18-25(17-21)19-33-20-27(31)30(15-14-24-10-6-4-7-11-24)23(3)28(32)29-26-12-8-5-9-13-26/h4,6-7,10-11,16-18,23,26H,5,8-9,12-15,19-20H2,1-3H3,(H,29,32)/t23-/m1/s1
InChIKeyIHGZAMSKDWDMNM-HSZRJFAPSA-N
XLogP5.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide with MolForge

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Related Compounds

N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613191
(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100608397
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613418
2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132668019
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)sulfanylacetyl]-(2-phenylethyl)amino]propanamide
CID 100516837
N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132615014
2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198804
N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132613221
(2R)-N-cyclohexyl-2-[2-phenylethyl(3-phenylpropanoyl)amino]propanamide
CID 100517141
(2R)-N-cyclohexyl-2-[2-phenylethyl(propanoyl)amino]propanamide
CID 100521838
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100517182
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601673

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide (CID 100516935) is (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide is Cc1cc(C)cc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is IHGZAMSKDWDMNM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-21-16-22(2)18-25(17-21)19-33-20-27(31)30(15-14-24-10-6-4-7-11-24)23(3)28(32)29-26-12-8-5-9-13-26/h4,6-7,10-11,16-18,23,26H,5,8-9,12-15,19-20H2,1-3H3,(H,29,32)/t23-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 466.69 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100516935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).