N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide

C33H42FN3O4S — CID 133232367

IUPACN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C33H42FN3O4S/c1-5-6-18-35-33(39)31(23-27-11-8-7-9-12-27)36(24-28-14-16-29(34)17-15-28)32(38)13-10-19-37(42(4,40)41)30-21-25(2)20-26(3)22-30/h7-9,11-12,14-17,20-22,31H,5-6,10,13,18-19,23-24H2,1-4H3,(H,35,39)
InChIKeyWILUACUKLXUXHE-UHFFFAOYSA-N
MW595.78 g/mol
LogP5.55
Rot. Bonds15

About N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 133232367) has the molecular formula C33H42FN3O4S and a molecular weight of 595.78 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID133232367
Molecular FormulaC33H42FN3O4S
Molecular Weight595.78 g/mol
Exact Mass595.29
IUPAC NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C33H42FN3O4S/c1-5-6-18-35-33(39)31(23-27-11-8-7-9-12-27)36(24-28-14-16-29(34)17-15-28)32(38)13-10-19-37(42(4,40)41)30-21-25(2)20-26(3)22-30/h7-9,11-12,14-17,20-22,31H,5-6,10,13,18-19,23-24H2,1-4H3,(H,35,39)
InChIKeyWILUACUKLXUXHE-UHFFFAOYSA-N
XLogP5.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 55.55
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-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258279
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257229
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100670762
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100605041
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132642527
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-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100661560
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 133152963
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100661457
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (CID 133232367) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is WILUACUKLXUXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O4S/c1-5-6-18-35-33(39)31(23-27-11-8-7-9-12-27)36(24-28-14-16-29(34)17-15-28)32(38)13-10-19-37(42(4,40)41)30-21-25(2)20-26(3)22-30/h7-9,11-12,14-17,20-22,31H,5-6,10,13,18-19,23-24H2,1-4H3,(H,35,39).
What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 595.78 g/mol, XLogP of 5.55, 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-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133232367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).