2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide

C26H37N3O4S — CID 132677931

IUPAC2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-24(26(31)27-5)28(18-22-12-9-8-11-20(22)3)25(30)13-10-16-29(34(6,32)33)23-15-14-19(2)21(4)17-23/h8-9,11-12,14-15,17,24H,7,10,13,16,18H2,1-6H3,(H,27,31)
InChIKeyLHJJQYZENWZQQL-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.71
Rot. Bonds11

About 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide

2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132677931) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132677931
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-24(26(31)27-5)28(18-22-12-9-8-11-20(22)3)25(30)13-10-16-29(34(6,32)33)23-15-14-19(2)21(4)17-23/h8-9,11-12,14-15,17,24H,7,10,13,16,18H2,1-6H3,(H,27,31)
InChIKeyLHJJQYZENWZQQL-UHFFFAOYSA-N
XLogP3.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125104307
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100661084
(2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100533218
2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680102
2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132683455
(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548909
N-butyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132735467
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100589421
2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132738423
N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132630287
N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100697040
2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729607

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132677931) is 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is LHJJQYZENWZQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-7-24(26(31)27-5)28(18-22-12-9-8-11-20(22)3)25(30)13-10-16-29(34(6,32)33)23-15-14-19(2)21(4)17-23/h8-9,11-12,14-15,17,24H,7,10,13,16,18H2,1-6H3,(H,27,31).
What are the key properties of 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 487.67 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132677931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).