2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide

C28H32N2O2S — CID 132614137

IUPAC2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C28H32N2O2S/c1-3-29-28(32)26(18-23-13-6-4-7-14-23)30(19-24-15-8-5-9-16-24)27(31)21-33-20-25-17-11-10-12-22(25)2/h4-17,26H,3,18-21H2,1-2H3,(H,29,32)
InChIKeyPOUTXRLGRMMWLJ-UHFFFAOYSA-N
MW460.64 g/mol
LogP5.00
Rot. Bonds11

About 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132614137) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132614137
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C28H32N2O2S/c1-3-29-28(32)26(18-23-13-6-4-7-14-23)30(19-24-15-8-5-9-16-24)27(31)21-33-20-25-17-11-10-12-22(25)2/h4-17,26H,3,18-21H2,1-2H3,(H,29,32)
InChIKeyPOUTXRLGRMMWLJ-UHFFFAOYSA-N
XLogP5.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625062
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152403
2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233186
(2R)-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742236
(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571629
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585637
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 132617047
N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133227081
N-ethyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 132610596
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621382
(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700705
2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132627400

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132614137) is 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1C.
What is the InChIKey of 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is POUTXRLGRMMWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-3-29-28(32)26(18-23-13-6-4-7-14-23)30(19-24-15-8-5-9-16-24)27(31)21-33-20-25-17-11-10-12-22(25)2/h4-17,26H,3,18-21H2,1-2H3,(H,29,32).
What are the key properties of 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 460.64 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132614137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).