prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C43H39N2O6P — CID 58714178

About prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 58714178) has the molecular formula C43H39N2O6P and a molecular weight of 710.77 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 58714178
• Molecular Formula: C43H39N2O6P
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.25
• IUPAC Name: prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O)[C@H]1CC(=O)c1cccc(C(=O)Nc2ccccc2)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H39N2O6P/c1-3-27-51-43(50)42(52(34-21-10-5-11-22-34,35-23-12-6-13-24-35)36-25-14-7-15-26-36)45-37(39(30(2)46)41(45)49)29-38(47)31-17-16-18-32(28-31)40(48)44-33-19-8-4-9-20-33/h3-26,28,30,37,39,46H,1,27,29H2,2H3,(H,44,48)/t30-,37-,39-/m1/s1
• InChIKey: JWWGDJMXHGNYMK-YHJUPAFRSA-N
• XLogP: 5.57
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 58714178) is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O)[C@H]1CC(=O)c1cccc(C(=O)Nc2ccccc2)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is JWWGDJMXHGNYMK-YHJUPAFRSA-N. The full InChI is InChI=1S/C43H39N2O6P/c1-3-27-51-43(50)42(52(34-21-10-5-11-22-34,35-23-12-6-13-24-35)36-25-14-7-15-26-36)45-37(39(30(2)46)41(45)49)29-38(47)31-17-16-18-32(28-31)40(48)44-33-19-8-4-9-20-33/h3-26,28,30,37,39,46H,1,27,29H2,2H3,(H,44,48)/t30-,37-,39-/m1/s1.

What are the key properties of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 710.77 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 58714178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).