[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate

C40H33N2O9P — CID 58844387

About [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate

[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate (PubChem CID 58844387) has the molecular formula C40H33N2O9P and a molecular weight of 716.68 g/mol. Its IUPAC name is [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate
• PubChem CID: 58844387
• Molecular Formula: C40H33N2O9P
• Molecular Weight: 716.68 g/mol
• Exact Mass: 716.19
• IUPAC Name: [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate
• SMILES: C[C@@H](O)[C@H]1C(=O)N(C(C(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1cccc(O)c1
• InChI: InChI=1S/C40H33N2O9P/c1-26(43)36-34(25-35(45)28-12-11-13-30(44)24-28)41(37(36)46)38(40(48)51-39(47)27-20-22-29(23-21-27)42(49)50)52(31-14-5-2-6-15-31,32-16-7-3-8-17-32)33-18-9-4-10-19-33/h2-24,26,34,36,43-44H,25H2,1H3/t26-,34-,36-/m1/s1
• InChIKey: FYHVELORXZQYKW-RXIRESSYSA-N
• XLogP: 4.59
• TPSA: 164.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.68
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate?

The IUPAC name of [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate (CID 58844387) is [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate.

What is the SMILES notation for [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate?

The canonical SMILES for [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate is C[C@@H](O)[C@H]1C(=O)N(C(C(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1cccc(O)c1.

What is the InChIKey of [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate?

The InChIKey is FYHVELORXZQYKW-RXIRESSYSA-N. The full InChI is InChI=1S/C40H33N2O9P/c1-26(43)36-34(25-35(45)28-12-11-13-30(44)24-28)41(37(36)46)38(40(48)51-39(47)27-20-22-29(23-21-27)42(49)50)52(31-14-5-2-6-15-31,32-16-7-3-8-17-32)33-18-9-4-10-19-33/h2-24,26,34,36,43-44H,25H2,1H3/t26-,34-,36-/m1/s1.

What are the key properties of [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate?

[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate has a molecular weight of 716.68 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(3-hydroxyphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetyl] 4-nitrobenzoate is sourced from PubChem (CID 58844387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).