N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

C27H39N3O4S — CID 132725781

IUPACN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-5-6-19-28-27(32)23(3)29(21-18-24-11-8-7-9-12-24)26(31)13-10-20-30(35(4,33)34)25-16-14-22(2)15-17-25/h7-9,11-12,14-17,23H,5-6,10,13,18-21H2,1-4H3,(H,28,32)
InChIKeyVQUDFYBLIRLYDB-UHFFFAOYSA-N
MW501.69 g/mol
LogP3.92
Rot. Bonds14

About N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 132725781) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
PubChem CID132725781
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-5-6-19-28-27(32)23(3)29(21-18-24-11-8-7-9-12-24)26(31)13-10-20-30(35(4,33)34)25-16-14-22(2)15-17-25/h7-9,11-12,14-17,23H,5-6,10,13,18-21H2,1-4H3,(H,28,32)
InChIKeyVQUDFYBLIRLYDB-UHFFFAOYSA-N
XLogP3.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)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

4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535412
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535452
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100534372
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132733528
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132733859
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132677979
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623161
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100577934
N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132739411
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133153353

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 132725781) is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is CCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The InChIKey is VQUDFYBLIRLYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-5-6-19-28-27(32)23(3)29(21-18-24-11-8-7-9-12-24)26(31)13-10-20-30(35(4,33)34)25-16-14-22(2)15-17-25/h7-9,11-12,14-17,23H,5-6,10,13,18-21H2,1-4H3,(H,28,32).
What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 501.69 g/mol, XLogP of 3.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132725781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).