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

C30H31NO4 — CID 44549115

IUPAC[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
SMILESC[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O
InChIInChI=1S/C30H31NO4/c1-22(35-29(33)20-24-16-18-26(19-17-24)25-13-6-3-7-14-25)27-21-31(30(27)34)28(32)15-9-8-12-23-10-4-2-5-11-23/h2-7,10-11,13-14,16-19,22,27H,8-9,12,15,20-21H2,1H3/t22-,27+/m1/s1
InChIKeyHOYYKLWLSHLEJM-AMGIVPHBSA-N
MW469.58 g/mol
LogP5.23
Rot. Bonds10

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

[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate (PubChem CID 44549115) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
PubChem CID44549115
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
SMILESC[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O
InChIInChI=1S/C30H31NO4/c1-22(35-29(33)20-24-16-18-26(19-17-24)25-13-6-3-7-14-25)27-21-31(30(27)34)28(32)15-9-8-12-23-10-4-2-5-11-23/h2-7,10-11,13-14,16-19,22,27H,8-9,12,15,20-21H2,1H3/t22-,27+/m1/s1
InChIKeyHOYYKLWLSHLEJM-AMGIVPHBSA-N
XLogP5.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.23
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] 2-(4-phenylphenyl)acetate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate (CID 44549115) is [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate is C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[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] 2-(4-phenylphenyl)acetate?
The InChIKey is HOYYKLWLSHLEJM-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H31NO4/c1-22(35-29(33)20-24-16-18-26(19-17-24)25-13-6-3-7-14-25)27-21-31(30(27)34)28(32)15-9-8-12-23-10-4-2-5-11-23/h2-7,10-11,13-14,16-19,22,27H,8-9,12,15,20-21H2,1H3/t22-,27+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 469.58 g/mol, XLogP of 5.23, 10 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] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 44549115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).