2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide

C28H40ClN3O4S — CID 132738423

IUPAC2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-7-26(28(34)30-18-20(2)3)31(19-23-11-8-9-12-25(23)29)27(33)13-10-16-32(37(6,35)36)24-15-14-21(4)22(5)17-24/h8-9,11-12,14-15,17,20,26H,7,10,13,16,18-19H2,1-6H3,(H,30,34)
InChIKeyVAGIZGFWQAODHF-UHFFFAOYSA-N
MW550.17 g/mol
LogP5.08
Rot. Bonds13

About 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide

2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132738423) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132738423
Molecular FormulaC28H40ClN3O4S
Molecular Weight550.17 g/mol
Exact Mass549.24
IUPAC Name2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-7-26(28(34)30-18-20(2)3)31(19-23-11-8-9-12-25(23)29)27(33)13-10-16-32(37(6,35)36)24-15-14-21(4)22(5)17-24/h8-9,11-12,14-15,17,20,26H,7,10,13,16,18-19H2,1-6H3,(H,30,34)
InChIKeyVAGIZGFWQAODHF-UHFFFAOYSA-N
XLogP5.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)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

2-[(2-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132738422
N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132632716
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100611754
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132736524
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569677
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125094734
2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729607
2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132677931
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686790
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125085409
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125104307
N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132738464

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide (CID 132738423) is 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is VAGIZGFWQAODHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O4S/c1-7-26(28(34)30-18-20(2)3)31(19-23-11-8-9-12-25(23)29)27(33)13-10-16-32(37(6,35)36)24-15-14-21(4)22(5)17-24/h8-9,11-12,14-15,17,20,26H,7,10,13,16,18-19H2,1-6H3,(H,30,34).
What are the key properties of 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 550.17 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132738423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).