N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

C26H36N2O2S — CID 132714304

IUPACN-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C26H36N2O2S/c1-4-6-16-27-26(30)24(5-2)28(17-15-22-12-8-7-9-13-22)25(29)20-31-19-23-14-10-11-21(3)18-23/h7-14,18,24H,4-6,15-17,19-20H2,1-3H3,(H,27,30)
InChIKeyWGGCJUSQHFDJIH-UHFFFAOYSA-N
MW440.65 g/mol
LogP4.99
Rot. Bonds13

About N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132714304) has the molecular formula C26H36N2O2S and a molecular weight of 440.65 g/mol. Its IUPAC name is N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132714304
Molecular FormulaC26H36N2O2S
Molecular Weight440.65 g/mol
Exact Mass440.25
IUPAC NameN-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C26H36N2O2S/c1-4-6-16-27-26(30)24(5-2)28(17-15-22-12-8-7-9-13-22)25(29)20-31-19-23-14-10-11-21(3)18-23/h7-14,18,24H,4-6,15-17,19-20H2,1-3H3,(H,27,30)
InChIKeyWGGCJUSQHFDJIH-UHFFFAOYSA-N
XLogP4.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide 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

N-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132715266
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585046
(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100608397
2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 132707599
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132726961
N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132710628
N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132715263
(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636283
2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132668019
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678578
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100705797
2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132710535

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (CID 132714304) is N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is WGGCJUSQHFDJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S/c1-4-6-16-27-26(30)24(5-2)28(17-15-22-12-8-7-9-13-22)25(29)20-31-19-23-14-10-11-21(3)18-23/h7-14,18,24H,4-6,15-17,19-20H2,1-3H3,(H,27,30).
What are the key properties of N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 440.65 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132714304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).