2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C28H41N3O4S — CID 132682371

IUPAC2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C28H41N3O4S/c1-7-23-14-16-25(17-15-23)31(36(6,34)35)18-10-13-27(32)30(20-24-12-9-11-22(5)19-24)26(8-2)28(33)29-21(3)4/h9,11-12,14-17,19,21,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33)
InChIKeyVNKFPUCJMPZKQS-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.44
Rot. Bonds13

About 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132682371) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132682371
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C28H41N3O4S/c1-7-23-14-16-25(17-15-23)31(36(6,34)35)18-10-13-27(32)30(20-24-12-9-11-22(5)19-24)26(8-2)28(33)29-21(3)4/h9,11-12,14-17,19,21,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33)
InChIKeyVNKFPUCJMPZKQS-UHFFFAOYSA-N
XLogP4.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide 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

(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 125070747
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682372
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125096886
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132677993
N-butan-2-yl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132729679
2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132685551
2-[(3-methoxyphenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132730319
2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132678050
2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132740119
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132733923
(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125055516
4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132626850

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132682371) is 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is VNKFPUCJMPZKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-7-23-14-16-25(17-15-23)31(36(6,34)35)18-10-13-27(32)30(20-24-12-9-11-22(5)19-24)26(8-2)28(33)29-21(3)4/h9,11-12,14-17,19,21,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33).
What are the key properties of 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 515.72 g/mol, XLogP of 4.44, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132682371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).