N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

C32H38FN3O4S — CID 133248775

IUPACN-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C32H38FN3O4S/c1-41(39,40)36(28-18-6-3-7-19-28)22-12-21-31(37)35(24-26-15-8-11-20-29(26)33)30(23-25-13-4-2-5-14-25)32(38)34-27-16-9-10-17-27/h2-8,11,13-15,18-20,27,30H,9-10,12,16-17,21-24H2,1H3,(H,34,38)
InChIKeyWXEZQJYEXOKIAS-UHFFFAOYSA-N
MW579.74 g/mol
LogP5.07
Rot. Bonds13

About N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 133248775) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
PubChem CID133248775
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC NameN-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C32H38FN3O4S/c1-41(39,40)36(28-18-6-3-7-19-28)22-12-21-31(37)35(24-26-15-8-11-20-29(26)33)30(23-25-13-4-2-5-14-25)32(38)34-27-16-9-10-17-27/h2-8,11,13-15,18-20,27,30H,9-10,12,16-17,21-24H2,1H3,(H,34,38)
InChIKeyWXEZQJYEXOKIAS-UHFFFAOYSA-N
XLogP5.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 125090004
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100611035
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125102794
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133252405
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125099444
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
CID 125069795
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133248731
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-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133177122
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 125096332
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608364
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133198701

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (CID 133248775) is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1.
What is the InChIKey of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The InChIKey is WXEZQJYEXOKIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-41(39,40)36(28-18-6-3-7-19-28)22-12-21-31(37)35(24-26-15-8-11-20-29(26)33)30(23-25-13-4-2-5-14-25)32(38)34-27-16-9-10-17-27/h2-8,11,13-15,18-20,27,30H,9-10,12,16-17,21-24H2,1H3,(H,34,38).
What are the key properties of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 579.74 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133248775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).