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

C36H34N2O4 — CID 102208029

IUPAC(3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one
SMILESO=C1[C@H](Oc2ccccc2)[C@H](c2ccccc2)N1C1CCCCC1N1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C36H34N2O4/c39-35-33(41-27-19-9-3-10-20-27)31(25-15-5-1-6-16-25)37(35)29-23-13-14-24-30(29)38-32(26-17-7-2-8-18-26)34(36(38)40)42-28-21-11-4-12-22-28/h1-12,15-22,29-34H,13-14,23-24H2/t29?,30?,31-,32-,33+,34+/m0/s1
InChIKeyPIROLQJSHNTPPU-RYVRZMHRSA-N
MW558.68 g/mol
LogP6.36
Rot. Bonds8

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

(3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one (PubChem CID 102208029) has the molecular formula C36H34N2O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one
PubChem CID102208029
Molecular FormulaC36H34N2O4
Molecular Weight558.68 g/mol
Exact Mass558.25
IUPAC Name(3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one
SMILESO=C1[C@H](Oc2ccccc2)[C@H](c2ccccc2)N1C1CCCCC1N1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C36H34N2O4/c39-35-33(41-27-19-9-3-10-20-27)31(25-15-5-1-6-16-25)37(35)29-23-13-14-24-30(29)38-32(26-17-7-2-8-18-26)34(36(38)40)42-28-21-11-4-12-22-28/h1-12,15-22,29-34H,13-14,23-24H2/t29?,30?,31-,32-,33+,34+/m0/s1
InChIKeyPIROLQJSHNTPPU-RYVRZMHRSA-N
XLogP6.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one (CID 102208029) is (3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one is O=C1[C@H](Oc2ccccc2)[C@H](c2ccccc2)N1C1CCCCC1N1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one?
The InChIKey is PIROLQJSHNTPPU-RYVRZMHRSA-N. The full InChI is InChI=1S/C36H34N2O4/c39-35-33(41-27-19-9-3-10-20-27)31(25-15-5-1-6-16-25)37(35)29-23-13-14-24-30(29)38-32(26-17-7-2-8-18-26)34(36(38)40)42-28-21-11-4-12-22-28/h1-12,15-22,29-34H,13-14,23-24H2/t29?,30?,31-,32-,33+,34+/m0/s1.
What are the key properties of (3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one?
(3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one has a molecular weight of 558.68 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenylazetidin-1-yl]cyclohexyl]-3-phenoxy-4-phenylazetidin-2-one is sourced from PubChem (CID 102208029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).