2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid

C27H25NO4 — CID 54024670

IUPAC2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c1CCCC2C(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO4/c29-25(27(31)32)22-15-7-14-21-20(22)13-8-16-23(21)26(30)28-24(19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h1-7,9-12,14-15,23-24H,8,13,16-17H2,(H,28,30)(H,31,32)
InChIKeyLBIHCQLCSRBXKF-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.47
Rot. Bonds7

About 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid

2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid (PubChem CID 54024670) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
PubChem CID54024670
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c1CCCC2C(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO4/c29-25(27(31)32)22-15-7-14-21-20(22)13-8-16-23(21)26(30)28-24(19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h1-7,9-12,14-15,23-24H,8,13,16-17H2,(H,28,30)(H,31,32)
InChIKeyLBIHCQLCSRBXKF-UHFFFAOYSA-N
XLogP4.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355334
N-benzhydryl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 57256640
(2S,5R)-5-(aminomethyl)-N-(1,2-diphenylethyl)oxolane-2-carboxamide
CID 120784380
2-cyclohexyl-N-(1,2-diphenylethyl)-3-(2-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42744164
2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
CID 54302374
1-(2-amino-1-cyclopropylethyl)-3-(1,2-diphenylethyl)urea
CID 166237644
(2R)-2-phenyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)acetic acid
CID 119367745
1-[2-(1,2-diphenylethylamino)-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 60570248
1,2-diphenylethylurea
CID 2853470
1-(1,2-diphenylethyl)-3-methylurea
CID 23548551
N-[(1S)-1,2-diphenylethyl]-2,2-dimethylpropanamide
CID 41097241
3-pyridin-4-yl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 138005426

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid (CID 54024670) is 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid is O=C(O)C(=O)c1cccc2c1CCCC2C(=O)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The InChIKey is LBIHCQLCSRBXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c29-25(27(31)32)22-15-7-14-21-20(22)13-8-16-23(21)26(30)28-24(19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h1-7,9-12,14-15,23-24H,8,13,16-17H2,(H,28,30)(H,31,32).
What are the key properties of 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid has a molecular weight of 427.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,2-diphenylethylcarbamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 54024670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).