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

C30H43N3O4S — CID 132625449

IUPACN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2C)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C30H43N3O4S/c1-22-17-18-24(3)28(20-22)33(38(5,36)37)19-11-16-29(34)32(21-26-13-10-9-12-23(26)2)25(4)30(35)31-27-14-7-6-8-15-27/h9-10,12-13,17-18,20,25,27H,6-8,11,14-16,19,21H2,1-5H3,(H,31,35)
InChIKeyWUSXXWYRMLYEJW-UHFFFAOYSA-N
MW541.76 g/mol
LogP5.02
Rot. Bonds11

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

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 132625449) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID132625449
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2C)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C30H43N3O4S/c1-22-17-18-24(3)28(20-22)33(38(5,36)37)19-11-16-29(34)32(21-26-13-10-9-12-23(26)2)25(4)30(35)31-27-14-7-6-8-15-27/h9-10,12-13,17-18,20,25,27H,6-8,11,14-16,19,21H2,1-5H3,(H,31,35)
InChIKeyWUSXXWYRMLYEJW-UHFFFAOYSA-N
XLogP5.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125062237
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125056060
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132623162
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100579194
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132626208
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132634941
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125060920
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125090564
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100510007
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132729716
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125050393
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132628951

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (CID 132625449) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2C)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is WUSXXWYRMLYEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-22-17-18-24(3)28(20-22)33(38(5,36)37)19-11-16-29(34)32(21-26-13-10-9-12-23(26)2)25(4)30(35)31-27-14-7-6-8-15-27/h9-10,12-13,17-18,20,25,27H,6-8,11,14-16,19,21H2,1-5H3,(H,31,35).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 541.76 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132625449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).