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

C25H29NO4 — CID 44549111

IUPAC[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C25H29NO4/c1-19(30-24(28)17-9-15-21-12-6-3-7-13-21)22-18-26(25(22)29)23(27)16-8-14-20-10-4-2-5-11-20/h2-7,10-13,19,22H,8-9,14-18H2,1H3/t19-,22+/m1/s1
InChIKeyYVOHUYLNINAICN-KNQAVFIVSA-N
MW407.51 g/mol
LogP3.95
Rot. Bonds10

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

[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate (PubChem CID 44549111) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
PubChem CID44549111
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESC[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C25H29NO4/c1-19(30-24(28)17-9-15-21-12-6-3-7-13-21)22-18-26(25(22)29)23(27)16-8-14-20-10-4-2-5-11-20/h2-7,10-13,19,22H,8-9,14-18H2,1H3/t19-,22+/m1/s1
InChIKeyYVOHUYLNINAICN-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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate (CID 44549111) is [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate is C[C@@H](OC(=O)CCCc1ccccc1)[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] 4-phenylbutanoate?
The InChIKey is YVOHUYLNINAICN-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H29NO4/c1-19(30-24(28)17-9-15-21-12-6-3-7-13-21)22-18-26(25(22)29)23(27)16-8-14-20-10-4-2-5-11-20/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-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate 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-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate is sourced from PubChem (CID 44549111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).