2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

C26H34N2O3S — CID 132613410

IUPAC2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(CN(C(=O)CCSCc2ccccc2)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C26H34N2O3S/c1-20(26(30)27-23-10-6-7-11-23)28(18-21-12-14-24(31-2)15-13-21)25(29)16-17-32-19-22-8-4-3-5-9-22/h3-5,8-9,12-15,20,23H,6-7,10-11,16-19H2,1-2H3,(H,27,30)
InChIKeyPFVJQHSLXDGBMM-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.79
Rot. Bonds11

About 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132613410) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132613410
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(CN(C(=O)CCSCc2ccccc2)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C26H34N2O3S/c1-20(26(30)27-23-10-6-7-11-23)28(18-21-12-14-24(31-2)15-13-21)25(29)16-17-32-19-22-8-4-3-5-9-22/h3-5,8-9,12-15,20,23H,6-7,10-11,16-19H2,1-2H3,(H,27,30)
InChIKeyPFVJQHSLXDGBMM-UHFFFAOYSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-benzylsulfanylacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613407
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132661311
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132984664
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132664634
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613987
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615853
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100511836
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-3,3-diphenylpropanamide
CID 100515361
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613418
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132617907
2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175824

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132613410) is 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is COc1ccc(CN(C(=O)CCSCc2ccccc2)C(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is PFVJQHSLXDGBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-20(26(30)27-23-10-6-7-11-23)28(18-21-12-14-24(31-2)15-13-21)25(29)16-17-32-19-22-8-4-3-5-9-22/h3-5,8-9,12-15,20,23H,6-7,10-11,16-19H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 454.64 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132613410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).