2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C28H38N2O2S — CID 132615006

IUPAC2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-15-8-5-9-16-25)30(20-24-14-10-11-22(2)19-24)27(31)17-18-33-21-23-12-6-4-7-13-23/h4,6-7,10-14,19,25-26H,3,5,8-9,15-18,20-21H2,1-2H3,(H,29,32)
InChIKeyULBBCCKQXOZMBJ-UHFFFAOYSA-N
MW466.69 g/mol
LogP5.87
Rot. Bonds11

About 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132615006) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132615006
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-15-8-5-9-16-25)30(20-24-14-10-11-22(2)19-24)27(31)17-18-33-21-23-12-6-4-7-13-23/h4,6-7,10-14,19,25-26H,3,5,8-9,15-18,20-21H2,1-2H3,(H,29,32)
InChIKeyULBBCCKQXOZMBJ-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide 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

(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580711
(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534017
N-cyclohexyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132947792
2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175824
N-cyclopentyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132763943
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535863
(2S)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535841
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132615837
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100593725
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100581861
(2S)-N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100542409
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132617273

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132615006) is 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ULBBCCKQXOZMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-15-8-5-9-16-25)30(20-24-14-10-11-22(2)19-24)27(31)17-18-33-21-23-12-6-4-7-13-23/h4,6-7,10-14,19,25-26H,3,5,8-9,15-18,20-21H2,1-2H3,(H,29,32).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 466.69 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132615006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).