(3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide

C26H26N2O5 — CID 159611555

IUPAC(3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(C(=O)Cc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C26H26N2O5/c1-17-9-10-19(13-18(17)2)14-24(29)22(20-7-5-4-6-8-20)16-26(30)27-23-15-21(28(31)32)11-12-25(23)33-3/h4-13,15,22H,14,16H2,1-3H3,(H,27,30)
InChIKeyYDIFHDROJCNARM-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.14
Rot. Bonds9

About (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide

(3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide (PubChem CID 159611555) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide.

Molecular Properties

Compound Name(3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide
PubChem CID159611555
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(C(=O)Cc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C26H26N2O5/c1-17-9-10-19(13-18(17)2)14-24(29)22(20-7-5-4-6-8-20)16-26(30)27-23-15-21(28(31)32)11-12-25(23)33-3/h4-13,15,22H,14,16H2,1-3H3,(H,27,30)
InChIKeyYDIFHDROJCNARM-UHFFFAOYSA-N
XLogP5.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
2-(benzhydrylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9101632
(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 1305011
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 100698766
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 8753853
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
N-(2-methoxy-5-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468662

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide?
The IUPAC name of (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide (CID 159611555) is (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide.
What is the SMILES notation for (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide?
The canonical SMILES for (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CC(C(=O)Cc1ccc(C)c(C)c1)c1ccccc1.
What is the InChIKey of (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide?
The InChIKey is YDIFHDROJCNARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-17-9-10-19(13-18(17)2)14-24(29)22(20-7-5-4-6-8-20)16-26(30)27-23-15-21(28(31)32)11-12-25(23)33-3/h4-13,15,22H,14,16H2,1-3H3,(H,27,30).
What are the key properties of (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide?
(3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide has a molecular weight of 446.50 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide is sourced from PubChem (CID 159611555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).