(4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C42H36N3O11PS — CID 18596538

About (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 18596538) has the molecular formula C42H36N3O11PS and a molecular weight of 821.80 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 18596538
• Molecular Formula: C42H36N3O11PS
• Molecular Weight: 821.80 g/mol
• Exact Mass: 821.18
• IUPAC Name: (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: O=C(OCc1ccc([N+](=O)[O-])cc1)SCC[C@@H]1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1C(=O)CO
• InChI: InChI=1S/C42H36N3O11PS/c46-26-37(47)38-36(24-25-58-42(50)56-28-30-18-22-32(23-19-30)45(53)54)39(48)43(38)40(41(49)55-27-29-16-20-31(21-17-29)44(51)52)57(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-23,36,38,46H,24-28H2/t36-,38+/m0/s1
• InChIKey: YEFXYJNITCVPAX-KLESUSOLSA-N
• XLogP: 5.52
• TPSA: 196.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.80
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 18596538) is (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is O=C(OCc1ccc([N+](=O)[O-])cc1)SCC[C@@H]1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1C(=O)CO.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is YEFXYJNITCVPAX-KLESUSOLSA-N. The full InChI is InChI=1S/C42H36N3O11PS/c46-26-37(47)38-36(24-25-58-42(50)56-28-30-18-22-32(23-19-30)45(53)54)39(48)43(38)40(41(49)55-27-29-16-20-31(21-17-29)44(51)52)57(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-23,36,38,46H,24-28H2/t36-,38+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 821.80 g/mol, XLogP of 5.52, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(2R,3S)-2-(2-hydroxyacetyl)-3-[2-[(4-nitrophenyl)methoxycarbonylsulfanyl]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 18596538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).