2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide

C29H34N2O2S — CID 133152402

IUPAC2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C29H34N2O2S/c1-2-3-19-30-29(33)27(20-24-13-7-4-8-14-24)31(21-25-15-9-5-10-16-25)28(32)23-34-22-26-17-11-6-12-18-26/h4-18,27H,2-3,19-23H2,1H3,(H,30,33)
InChIKeyHLUVXBFEZHFSPN-UHFFFAOYSA-N
MW474.67 g/mol
LogP5.48
Rot. Bonds13

About 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide

2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide (PubChem CID 133152402) has the molecular formula C29H34N2O2S and a molecular weight of 474.67 g/mol. Its IUPAC name is 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
PubChem CID133152402
Molecular FormulaC29H34N2O2S
Molecular Weight474.67 g/mol
Exact Mass474.23
IUPAC Name2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C29H34N2O2S/c1-2-3-19-30-29(33)27(20-24-13-7-4-8-14-24)31(21-25-15-9-5-10-16-25)28(32)23-34-22-26-17-11-6-12-18-26/h4-18,27H,2-3,19-23H2,1H3,(H,30,33)
InChIKeyHLUVXBFEZHFSPN-UHFFFAOYSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152656
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100630890
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585637
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642387
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642376
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585046
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152403
2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207345
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
(2R)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100689071
(2R)-N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598963
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258664

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide (CID 133152402) is 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide?
The InChIKey is HLUVXBFEZHFSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2S/c1-2-3-19-30-29(33)27(20-24-13-7-4-8-14-24)31(21-25-15-9-5-10-16-25)28(32)23-34-22-26-17-11-6-12-18-26/h4-18,27H,2-3,19-23H2,1H3,(H,30,33).
What are the key properties of 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide?
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide has a molecular weight of 474.67 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133152402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).