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

C35H44ClN3O5S — CID 133177190

IUPACN-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C35H44ClN3O5S/c1-3-44-31-22-20-30(21-23-31)39(45(2,42)43)24-12-19-34(40)38(26-28-15-10-11-18-32(28)36)33(25-27-13-6-4-7-14-27)35(41)37-29-16-8-5-9-17-29/h4,6-7,10-11,13-15,18,20-23,29,33H,3,5,8-9,12,16-17,19,24-26H2,1-2H3,(H,37,41)
InChIKeyDFCWZSPPRBMRII-UHFFFAOYSA-N
MW654.27 g/mol
LogP6.37
Rot. Bonds15

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

N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133177190) has the molecular formula C35H44ClN3O5S and a molecular weight of 654.27 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID133177190
Molecular FormulaC35H44ClN3O5S
Molecular Weight654.27 g/mol
Exact Mass653.27
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C35H44ClN3O5S/c1-3-44-31-22-20-30(21-23-31)39(45(2,42)43)24-12-19-34(40)38(26-28-15-10-11-18-32(28)36)33(25-27-13-6-4-7-14-27)35(41)37-29-16-8-5-9-17-29/h4,6-7,10-11,13-15,18,20-23,29,33H,3,5,8-9,12,16-17,19,24-26H2,1-2H3,(H,37,41)
InChIKeyDFCWZSPPRBMRII-UHFFFAOYSA-N
XLogP6.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.27
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100594334
N-benzyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133175866
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133177122
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125082958
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132631712
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125084564
N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133171496
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133177113
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125069263
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125094544
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125095960
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125083561

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide (CID 133177190) is N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is DFCWZSPPRBMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN3O5S/c1-3-44-31-22-20-30(21-23-31)39(45(2,42)43)24-12-19-34(40)38(26-28-15-10-11-18-32(28)36)33(25-27-13-6-4-7-14-27)35(41)37-29-16-8-5-9-17-29/h4,6-7,10-11,13-15,18,20-23,29,33H,3,5,8-9,12,16-17,19,24-26H2,1-2H3,(H,37,41).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 654.27 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133177190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).