N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

C28H38N2O2S — CID 132615014

IUPACN-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-12-8-5-9-13-25)30(19-18-23-10-6-4-7-11-23)27(31)21-33-20-24-16-14-22(2)15-17-24/h4,6-7,10-11,14-17,25-26H,3,5,8-9,12-13,18-21H2,1-2H3,(H,29,32)
InChIKeyRCBFLLMSUFZBNL-UHFFFAOYSA-N
MW466.69 g/mol
LogP5.53
Rot. Bonds11

About N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132615014) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132615014
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC NameN-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-12-8-5-9-13-25)30(19-18-23-10-6-4-7-11-23)27(31)21-33-20-24-16-14-22(2)15-17-24/h4,6-7,10-11,14-17,25-26H,3,5,8-9,12-13,18-21H2,1-2H3,(H,29,32)
InChIKeyRCBFLLMSUFZBNL-UHFFFAOYSA-N
XLogP5.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132613221
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100607459
(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100608397
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132615841
N-cyclohexyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132617112
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601673
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 100516935
(2R)-N-cyclohexyl-2-[(2-phenylacetyl)-(2-phenylethyl)amino]butanamide
CID 100601484
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601923
(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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (CID 132615014) is N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1.
What is the InChIKey of N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is RCBFLLMSUFZBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-12-8-5-9-13-25)30(19-18-23-10-6-4-7-11-23)27(31)21-33-20-24-16-14-22(2)15-17-24/h4,6-7,10-11,14-17,25-26H,3,5,8-9,12-13,18-21H2,1-2H3,(H,29,32).
What are the key properties of N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 466.69 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132615014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).