N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

C29H43N3O4S — CID 132733528

IUPACN-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C29H43N3O4S/c1-5-8-21-30-29(34)27(7-3)31(23-20-25-13-10-9-11-14-25)28(33)15-12-22-32(37(4,35)36)26-18-16-24(6-2)17-19-26/h9-11,13-14,16-19,27H,5-8,12,15,20-23H2,1-4H3,(H,30,34)
InChIKeyUQNRXERXCUYWIF-UHFFFAOYSA-N
MW529.75 g/mol
LogP4.56
Rot. Bonds16

About N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 132733528) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
PubChem CID132733528
Molecular FormulaC29H43N3O4S
Molecular Weight529.75 g/mol
Exact Mass529.30
IUPAC NameN-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C29H43N3O4S/c1-5-8-21-30-29(34)27(7-3)31(23-20-25-13-10-9-11-14-25)28(33)15-12-22-32(37(4,35)36)26-18-16-24(6-2)17-19-26/h9-11,13-14,16-19,27H,5-8,12,15,20-23H2,1-4H3,(H,30,34)
InChIKeyUQNRXERXCUYWIF-UHFFFAOYSA-N
XLogP4.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(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-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132725864
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636709
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100584875
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132725781
(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513411
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132730965
(2S)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513399
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125090417
(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734
(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636589
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986864

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (CID 132733528) is N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The InChIKey is UQNRXERXCUYWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-5-8-21-30-29(34)27(7-3)31(23-20-25-13-10-9-11-14-25)28(33)15-12-22-32(37(4,35)36)26-18-16-24(6-2)17-19-26/h9-11,13-14,16-19,27H,5-8,12,15,20-23H2,1-4H3,(H,30,34).
What are the key properties of N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide has a molecular weight of 529.75 g/mol, XLogP of 4.56, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132733528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).