N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

C29H41N3O4S — CID 132623161

IUPACN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCc1ccc(N(CCCC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H41N3O4S/c1-23-16-18-27(19-17-23)32(37(3,35)36)21-10-15-28(33)31(22-20-25-11-6-4-7-12-25)24(2)29(34)30-26-13-8-5-9-14-26/h4,6-7,11-12,16-19,24,26H,5,8-10,13-15,20-22H2,1-3H3,(H,30,34)
InChIKeyRNYWZLBAGKQOMK-UHFFFAOYSA-N
MW527.73 g/mol
LogP4.45
Rot. Bonds12

About N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 132623161) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
PubChem CID132623161
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCc1ccc(N(CCCC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H41N3O4S/c1-23-16-18-27(19-17-23)32(37(3,35)36)21-10-15-28(33)31(22-20-25-11-6-4-7-12-25)24(2)29(34)30-26-13-8-5-9-14-26/h4,6-7,11-12,16-19,24,26H,5,8-10,13-15,20-22H2,1-3H3,(H,30,34)
InChIKeyRNYWZLBAGKQOMK-UHFFFAOYSA-N
XLogP4.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide with MolForge

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Related Compounds

N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132623254
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132624326
(2S)-N-cyclohexyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518306
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521083
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623900
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132623162
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521315
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125068416
(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518262
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132621734
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132625859
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132628914

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 132623161) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The InChIKey is RNYWZLBAGKQOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-23-16-18-27(19-17-23)32(37(3,35)36)21-10-15-28(33)31(22-20-25-11-6-4-7-12-25)24(2)29(34)30-26-13-8-5-9-14-26/h4,6-7,11-12,16-19,24,26H,5,8-10,13-15,20-22H2,1-3H3,(H,30,34).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 527.73 g/mol, XLogP of 4.45, 12 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-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132623161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).