(3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one

C32H28N2O4 — CID 101075426

IUPAC(3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one
SMILESO=C1[C@@H](Oc2ccccc2)[C@@H](c2ccccc2)N1CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H28N2O4/c35-31-29(37-25-17-9-3-10-18-25)27(23-13-5-1-6-14-23)33(31)21-22-34-28(24-15-7-2-8-16-24)30(32(34)36)38-26-19-11-4-12-20-26/h1-20,27-30H,21-22H2/t27-,28+,29+,30-
InChIKeyHAHAEOJPIMRLOF-LPOKLPNDSA-N
MW504.59 g/mol
LogP5.05
Rot. Bonds9

About (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one

(3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one (PubChem CID 101075426) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one
PubChem CID101075426
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name(3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one
SMILESO=C1[C@@H](Oc2ccccc2)[C@@H](c2ccccc2)N1CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H28N2O4/c35-31-29(37-25-17-9-3-10-18-25)27(23-13-5-1-6-14-23)33(31)21-22-34-28(24-15-7-2-8-16-24)30(32(34)36)38-26-19-11-4-12-20-26/h1-20,27-30H,21-22H2/t27-,28+,29+,30-
InChIKeyHAHAEOJPIMRLOF-LPOKLPNDSA-N
XLogP5.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one?
The IUPAC name of (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one (CID 101075426) is (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one is O=C1[C@@H](Oc2ccccc2)[C@@H](c2ccccc2)N1CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one?
The InChIKey is HAHAEOJPIMRLOF-LPOKLPNDSA-N. The full InChI is InChI=1S/C32H28N2O4/c35-31-29(37-25-17-9-3-10-18-25)27(23-13-5-1-6-14-23)33(31)21-22-34-28(24-15-7-2-8-16-24)30(32(34)36)38-26-19-11-4-12-20-26/h1-20,27-30H,21-22H2/t27-,28+,29+,30-.
What are the key properties of (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one?
(3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one has a molecular weight of 504.59 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]ethyl]-3-phenoxy-4-phenylazetidin-2-one is sourced from PubChem (CID 101075426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).