N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide

C31H38N2O4 — CID 100583526

IUPACN-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C31H38N2O4/c1-3-4-21-32-31(35)29(23-25-12-7-5-8-13-25)33(24-26-14-9-6-10-15-26)30(34)16-11-22-37-28-19-17-27(36-2)18-20-28/h5-10,12-15,17-20,29H,3-4,11,16,21-24H2,1-2H3,(H,32,35)/t29-/m1/s1
InChIKeyRSBJSDFKYMJNNX-GDLZYMKVSA-N
MW502.66 g/mol
LogP5.41
Rot. Bonds15

About N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide

N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide (PubChem CID 100583526) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
PubChem CID100583526
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC NameN-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C31H38N2O4/c1-3-4-21-32-31(35)29(23-25-12-7-5-8-13-25)33(24-26-14-9-6-10-15-26)30(34)16-11-22-37-28-19-17-27(36-2)18-20-28/h5-10,12-15,17-20,29H,3-4,11,16,21-24H2,1-2H3,(H,32,35)/t29-/m1/s1
InChIKeyRSBJSDFKYMJNNX-GDLZYMKVSA-N
XLogP5.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.41
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-benzyl-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132617832
(2R)-2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100579080
N-[(2-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132622485
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-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 100649229
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-N-pentyl-3-phenylpropanamide
CID 133236729
N-[1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 133236541
2-[(4-methoxyphenyl)methyl-propanoylamino]-N-pentyl-3-phenylpropanamide
CID 133240945
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 100649295
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100649276

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide?
The IUPAC name of N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide (CID 100583526) is N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide.
What is the SMILES notation for N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide?
The canonical SMILES for N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide?
The InChIKey is RSBJSDFKYMJNNX-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-3-4-21-32-31(35)29(23-25-12-7-5-8-13-25)33(24-26-14-9-6-10-15-26)30(34)16-11-22-37-28-19-17-27(36-2)18-20-28/h5-10,12-15,17-20,29H,3-4,11,16,21-24H2,1-2H3,(H,32,35)/t29-/m1/s1.
What are the key properties of N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide?
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide has a molecular weight of 502.66 g/mol, XLogP of 5.41, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 100583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).