2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide

C30H37N3O5S — CID 133213817

IUPAC2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCCOC)cc1
InChIInChI=1S/C30H37N3O5S/c1-3-32-39(36,37)27-17-14-24(15-18-27)16-19-29(34)33(23-26-12-8-5-9-13-26)28(30(35)31-20-21-38-2)22-25-10-6-4-7-11-25/h4-15,17-18,28,32H,3,16,19-23H2,1-2H3,(H,31,35)
InChIKeyVXSOOXOSPLNCKI-UHFFFAOYSA-N
MW551.71 g/mol
LogP3.32
Rot. Bonds15

About 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide

2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide (PubChem CID 133213817) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
PubChem CID133213817
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCCOC)cc1
InChIInChI=1S/C30H37N3O5S/c1-3-32-39(36,37)27-17-14-24(15-18-27)16-19-29(34)33(23-26-12-8-5-9-13-26)28(30(35)31-20-21-38-2)22-25-10-6-4-7-11-25/h4-15,17-18,28,32H,3,16,19-23H2,1-2H3,(H,31,35)
InChIKeyVXSOOXOSPLNCKI-UHFFFAOYSA-N
XLogP3.32
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)propanamide
CID 133148681
N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236299
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213822
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214854
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236325
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide
CID 133149680
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-phenylethyl)propanamide
CID 133149182
N-ethyl-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 132610905
N-[(4-chlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethyl]propanamide
CID 133237376
N-benzyl-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]propanamide
CID 133236835
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide (CID 133213817) is 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide is CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCCOC)cc1.
What is the InChIKey of 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide?
The InChIKey is VXSOOXOSPLNCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-3-32-39(36,37)27-17-14-24(15-18-27)16-19-29(34)33(23-26-12-8-5-9-13-26)28(30(35)31-20-21-38-2)22-25-10-6-4-7-11-25/h4-15,17-18,28,32H,3,16,19-23H2,1-2H3,(H,31,35).
What are the key properties of 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide?
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide has a molecular weight of 551.71 g/mol, XLogP of 3.32, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 133213817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).