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

C26H31NO4 — CID 44549114

IUPAC[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O
InChIInChI=1S/C26H31NO4/c1-20(31-25(29)18-10-16-22-13-6-3-7-14-22)23-19-27(26(23)30)24(28)17-9-8-15-21-11-4-2-5-12-21/h2-7,11-14,20,23H,8-10,15-19H2,1H3/t20-,23+/m1/s1
InChIKeyHGIQFGNWXVMLRJ-OFNKIYASSA-N
MW421.54 g/mol
LogP4.34
Rot. Bonds11

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

[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate (PubChem CID 44549114) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
PubChem CID44549114
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O
InChIInChI=1S/C26H31NO4/c1-20(31-25(29)18-10-16-22-13-6-3-7-14-22)23-19-27(26(23)30)24(28)17-9-8-15-21-11-4-2-5-12-21/h2-7,11-14,20,23H,8-10,15-19H2,1H3/t20-,23+/m1/s1
InChIKeyHGIQFGNWXVMLRJ-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate (CID 44549114) is [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate is C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
The InChIKey is HGIQFGNWXVMLRJ-OFNKIYASSA-N. The full InChI is InChI=1S/C26H31NO4/c1-20(31-25(29)18-10-16-22-13-6-3-7-14-22)23-19-27(26(23)30)24(28)17-9-8-15-21-11-4-2-5-12-21/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-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate 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-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate is sourced from PubChem (CID 44549114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).