N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

C36H47N3O4S — CID 133176205

IUPACN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C36H47N3O4S/c1-4-29-21-23-33(24-22-29)39(44(3,42)43)25-13-20-35(40)38(27-31-17-12-11-14-28(31)2)34(26-30-15-7-5-8-16-30)36(41)37-32-18-9-6-10-19-32/h5,7-8,11-12,14-17,21-24,32,34H,4,6,9-10,13,18-20,25-27H2,1-3H3,(H,37,41)
InChIKeySRKCDWXLPWKFFE-UHFFFAOYSA-N
MW617.86 g/mol
LogP6.19
Rot. Bonds14

About N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 133176205) has the molecular formula C36H47N3O4S and a molecular weight of 617.86 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID133176205
Molecular FormulaC36H47N3O4S
Molecular Weight617.86 g/mol
Exact Mass617.33
IUPAC NameN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C36H47N3O4S/c1-4-29-21-23-33(24-22-29)39(44(3,42)43)25-13-20-35(40)38(27-31-17-12-11-14-28(31)2)34(26-30-15-7-5-8-16-30)36(41)37-32-18-9-6-10-19-32/h5,7-8,11-12,14-17,21-24,32,34H,4,6,9-10,13,18-20,25-27H2,1-3H3,(H,37,41)
InChIKeySRKCDWXLPWKFFE-UHFFFAOYSA-N
XLogP6.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.86
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 125075234
N-benzyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 133263629
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176079
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125068416
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100611035
N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132626217
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100574259
N-benzyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133175792
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125075973
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100579194
(2R)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534568
N-benzyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133175866

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (CID 133176205) is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is SRKCDWXLPWKFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4S/c1-4-29-21-23-33(24-22-29)39(44(3,42)43)25-13-20-35(40)38(27-31-17-12-11-14-28(31)2)34(26-30-15-7-5-8-16-30)36(41)37-32-18-9-6-10-19-32/h5,7-8,11-12,14-17,21-24,32,34H,4,6,9-10,13,18-20,25-27H2,1-3H3,(H,37,41).
What are the key properties of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 617.86 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133176205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).