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

C26H37N3O4S — CID 132678050

IUPAC2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-6-24(26(31)27-20(2)3)28(19-22-16-14-21(4)15-17-22)25(30)13-10-18-29(34(5,32)33)23-11-8-7-9-12-23/h7-9,11-12,14-17,20,24H,6,10,13,18-19H2,1-5H3,(H,27,31)
InChIKeyVNIFTTNKCUTLPZ-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.87
Rot. Bonds12

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

2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132678050) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
PubChem CID132678050
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-6-24(26(31)27-20(2)3)28(19-22-16-14-21(4)15-17-22)25(30)13-10-18-29(34(5,32)33)23-11-8-7-9-12-23/h7-9,11-12,14-17,20,24H,6,10,13,18-19H2,1-5H3,(H,27,31)
InChIKeyVNIFTTNKCUTLPZ-UHFFFAOYSA-N
XLogP3.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682366
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100731875
N-benzyl-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133195391
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125093906
2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132736587
2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide
CID 132943686
2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132740119
N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257217
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684884
(2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100733319
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125079983
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (CID 132678050) is 2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is VNIFTTNKCUTLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-6-24(26(31)27-20(2)3)28(19-22-16-14-21(4)15-17-22)25(30)13-10-18-29(34(5,32)33)23-11-8-7-9-12-23/h7-9,11-12,14-17,20,24H,6,10,13,18-19H2,1-5H3,(H,27,31).
What are the key properties of 2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 487.67 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132678050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).