3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate

C29H32N2O4 — CID 17222891

IUPAC3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)Nc1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C29H32N2O4/c32-27(17-8-18-29(34)35-21-9-14-23-10-3-1-4-11-23)30-25-15-7-16-26(22-25)31-28(33)20-19-24-12-5-2-6-13-24/h1-7,10-13,15-16,22H,8-9,14,17-21H2,(H,30,32)(H,31,33)
InChIKeyJAHBHKZAUGYXSJ-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.54
Rot. Bonds13

About 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate

3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate (PubChem CID 17222891) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
PubChem CID17222891
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)Nc1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C29H32N2O4/c32-27(17-8-18-29(34)35-21-9-14-23-10-3-1-4-11-23)30-25-15-7-16-26(22-25)31-28(33)20-19-24-12-5-2-6-13-24/h1-7,10-13,15-16,22H,8-9,14,17-21H2,(H,30,32)(H,31,33)
InChIKeyJAHBHKZAUGYXSJ-UHFFFAOYSA-N
XLogP5.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate 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

3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
CID 4923695
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
bis(3-phenylpropyl) hexanedioate
CID 59854363
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
CID 17251597

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate?
The IUPAC name of 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate (CID 17222891) is 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate.
What is the SMILES notation for 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate?
The canonical SMILES for 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate is O=C(CCCC(=O)OCCCc1ccccc1)Nc1cccc(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate?
The InChIKey is JAHBHKZAUGYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c32-27(17-8-18-29(34)35-21-9-14-23-10-3-1-4-11-23)30-25-15-7-16-26(22-25)31-28(33)20-19-24-12-5-2-6-13-24/h1-7,10-13,15-16,22H,8-9,14,17-21H2,(H,30,32)(H,31,33).
What are the key properties of 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate?
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate has a molecular weight of 472.59 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate is sourced from PubChem (CID 17222891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).