[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate

C26H31NO4 — CID 44549112

IUPAC[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
SMILESC[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C26H31NO4/c1-20(31-25(29)18-9-8-15-21-11-4-2-5-12-21)23-19-27(26(23)30)24(28)17-10-16-22-13-6-3-7-14-22/h2-7,11-14,20,23H,8-10,15-19H2,1H3/t20-,23+/m1/s1
InChIKeyXLBHDIYWMSFKIS-OFNKIYASSA-N
MW421.54 g/mol
LogP4.34
Rot. Bonds11

About [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate

[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate (PubChem CID 44549112) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
PubChem CID44549112
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
SMILESC[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C26H31NO4/c1-20(31-25(29)18-9-8-15-21-11-4-2-5-12-21)23-19-27(26(23)30)24(28)17-10-16-22-13-6-3-7-14-22/h2-7,11-14,20,23H,8-10,15-19H2,1H3/t20-,23+/m1/s1
InChIKeyXLBHDIYWMSFKIS-OFNKIYASSA-N
XLogP4.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate (CID 44549112) is [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate is C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate?
The InChIKey is XLBHDIYWMSFKIS-OFNKIYASSA-N. The full InChI is InChI=1S/C26H31NO4/c1-20(31-25(29)18-9-8-15-21-11-4-2-5-12-21)23-19-27(26(23)30)24(28)17-10-16-22-13-6-3-7-14-22/h2-7,11-14,20,23H,8-10,15-19H2,1H3/t20-,23+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate?
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate has a molecular weight of 421.54 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate is sourced from PubChem (CID 44549112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).