N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

C29H41N3O4S — CID 132623188

IUPACN-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C29H41N3O4S/c1-22-18-23(2)20-27(19-22)32(37(4,35)36)17-11-16-28(33)31(21-25-12-7-5-8-13-25)24(3)29(34)30-26-14-9-6-10-15-26/h5,7-8,12-13,18-20,24,26H,6,9-11,14-17,21H2,1-4H3,(H,30,34)
InChIKeyZDSJGVSTNVSOKT-UHFFFAOYSA-N
MW527.73 g/mol
LogP4.72
Rot. Bonds11

About N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 132623188) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID132623188
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC NameN-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C29H41N3O4S/c1-22-18-23(2)20-27(19-22)32(37(4,35)36)17-11-16-28(33)31(21-25-12-7-5-8-13-25)24(3)29(34)30-26-14-9-6-10-15-26/h5,7-8,12-13,18-20,24,26H,6,9-11,14-17,21H2,1-4H3,(H,30,34)
InChIKeyZDSJGVSTNVSOKT-UHFFFAOYSA-N
XLogP4.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide with MolForge

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Related Compounds

N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125056160
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125052445
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133264293
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125056748
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100575344
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521083
N-cyclopentyl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132625496
N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125053396
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623161
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125089455
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125062695

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 132623188) is N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is ZDSJGVSTNVSOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-22-18-23(2)20-27(19-22)32(37(4,35)36)17-11-16-28(33)31(21-25-12-7-5-8-13-25)24(3)29(34)30-26-14-9-6-10-15-26/h5,7-8,12-13,18-20,24,26H,6,9-11,14-17,21H2,1-4H3,(H,30,34).
What are the key properties of N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 527.73 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132623188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).