N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide

C31H37FN2O3 — CID 100649276

IUPACN-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C31H37FN2O3/c1-3-4-20-33-31(36)29(22-25-11-6-5-7-12-25)34(23-26-13-8-9-14-28(26)32)30(35)15-10-21-37-27-18-16-24(2)17-19-27/h5-9,11-14,16-19,29H,3-4,10,15,20-23H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyMHSORRMLQIUFAF-LJAQVGFWSA-N
MW504.65 g/mol
LogP5.85
Rot. Bonds14

About N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide (PubChem CID 100649276) has the molecular formula C31H37FN2O3 and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
PubChem CID100649276
Molecular FormulaC31H37FN2O3
Molecular Weight504.65 g/mol
Exact Mass504.28
IUPAC NameN-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C31H37FN2O3/c1-3-4-20-33-31(36)29(22-25-11-6-5-7-12-25)34(23-26-13-8-9-14-28(26)32)30(35)15-10-21-37-27-18-16-24(2)17-19-27/h5-9,11-14,16-19,29H,3-4,10,15,20-23H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyMHSORRMLQIUFAF-LJAQVGFWSA-N
XLogP5.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 100649229
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 100649295
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 100603764
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133231457
N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 132614382
N-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100511894
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100694736
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 100583526
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
CID 133232014
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100651965

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide (CID 100649276) is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide?
The InChIKey is MHSORRMLQIUFAF-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37FN2O3/c1-3-4-20-33-31(36)29(22-25-11-6-5-7-12-25)34(23-26-13-8-9-14-28(26)32)30(35)15-10-21-37-27-18-16-24(2)17-19-27/h5-9,11-14,16-19,29H,3-4,10,15,20-23H2,1-2H3,(H,33,36)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide?
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide has a molecular weight of 504.65 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 100649276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).