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

C25H29NO4 — CID 44550951

IUPAC[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
SMILESC[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIInChI=1S/C25H29NO4/c1-19(30-24(28)15-9-8-14-20-10-4-2-5-11-20)22-18-26(25(22)29)23(27)17-16-21-12-6-3-7-13-21/h2-7,10-13,19,22H,8-9,14-18H2,1H3/t19-,22+/m1/s1
InChIKeyLHPSWJWBZZXTIV-KNQAVFIVSA-N
MW407.51 g/mol
LogP3.95
Rot. Bonds10

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

[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate (PubChem CID 44550951) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
PubChem CID44550951
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
SMILESC[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIInChI=1S/C25H29NO4/c1-19(30-24(28)15-9-8-14-20-10-4-2-5-11-20)22-18-26(25(22)29)23(27)17-16-21-12-6-3-7-13-21/h2-7,10-13,19,22H,8-9,14-18H2,1H3/t19-,22+/m1/s1
InChIKeyLHPSWJWBZZXTIV-KNQAVFIVSA-N
XLogP3.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.95
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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Related Compounds

[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
CID 44549113
(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(3-phenylpropanoyl)azetidin-2-one
CID 44550582
[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate
CID 71575479
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
methyl (4R)-2-oxo-1-(3-phenylpropanoyl)imidazolidine-4-carboxylate
CID 10492694
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071367
2-methylnonyl 9-phenylnonanoate
CID 153439717
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate (CID 44550951) is [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate is C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate?
The InChIKey is LHPSWJWBZZXTIV-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H29NO4/c1-19(30-24(28)15-9-8-14-20-10-4-2-5-11-20)22-18-26(25(22)29)23(27)17-16-21-12-6-3-7-13-21/h2-7,10-13,19,22H,8-9,14-18H2,1H3/t19-,22+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate?
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate has a molecular weight of 407.51 g/mol, XLogP of 3.95, 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-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate is sourced from PubChem (CID 44550951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).