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

C32H40FN3O4S — CID 133152963

IUPACN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C32H40FN3O4S/c1-4-5-21-34-32(38)30(23-26-13-7-6-8-14-26)35(24-27-15-10-9-12-25(27)2)31(37)16-11-22-36(41(3,39)40)29-19-17-28(33)18-20-29/h6-10,12-15,17-20,30H,4-5,11,16,21-24H2,1-3H3,(H,34,38)
InChIKeyLZNXOJQIXIUHTI-UHFFFAOYSA-N
MW581.75 g/mol
LogP5.24
Rot. Bonds15

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

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 133152963) has the molecular formula C32H40FN3O4S and a molecular weight of 581.75 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID133152963
Molecular FormulaC32H40FN3O4S
Molecular Weight581.75 g/mol
Exact Mass581.27
IUPAC NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C32H40FN3O4S/c1-4-5-21-34-32(38)30(23-26-13-7-6-8-14-26)35(24-27-15-10-9-12-25(27)2)31(37)16-11-22-36(41(3,39)40)29-19-17-28(33)18-20-29/h6-10,12-15,17-20,30H,4-5,11,16,21-24H2,1-3H3,(H,34,38)
InChIKeyLZNXOJQIXIUHTI-UHFFFAOYSA-N
XLogP5.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100589421
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100651000
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133206885
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100661560
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 133232367
N-benzyl-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100583348
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133207232
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100584875
N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132627477
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100590751
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100661617

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (CID 133152963) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is LZNXOJQIXIUHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4S/c1-4-5-21-34-32(38)30(23-26-13-7-6-8-14-26)35(24-27-15-10-9-12-25(27)2)31(37)16-11-22-36(41(3,39)40)29-19-17-28(33)18-20-29/h6-10,12-15,17-20,30H,4-5,11,16,21-24H2,1-3H3,(H,34,38).
What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 581.75 g/mol, XLogP of 5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133152963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).