2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid

C42H38N3O8P — CID 87901973

About 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid

2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid (PubChem CID 87901973) has the molecular formula C42H38N3O8P and a molecular weight of 743.75 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid
• PubChem CID: 87901973
• Molecular Formula: C42H38N3O8P
• Molecular Weight: 743.75 g/mol
• Exact Mass: 743.24
• IUPAC Name: 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid
• SMILES: CNC(=O)c1ccc(C(=O)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2Cc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C42H38N3O8P/c1-27(46)38-35(26-36(47)29-19-21-30(22-20-29)39(48)43-2)44(40(38)49)41(42(50)51)54(33-12-5-3-6-13-33,34-14-7-4-8-15-34)37-16-10-9-11-31(37)25-28-17-23-32(24-18-28)45(52)53/h3-24,27,35,38,46H,25-26H2,1-2H3,(H,43,48)(H,50,51)/t27-,35-,38-/m1/s1
• InChIKey: ZLAQGLVRVQNSAI-NPIYGDHFSA-N
• XLogP: 4.53
• TPSA: 167.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.75
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid?

The IUPAC name of 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid (CID 87901973) is 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid.

What is the SMILES notation for 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid?

The canonical SMILES for 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid is CNC(=O)c1ccc(C(=O)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2Cc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid?

The InChIKey is ZLAQGLVRVQNSAI-NPIYGDHFSA-N. The full InChI is InChI=1S/C42H38N3O8P/c1-27(46)38-35(26-36(47)29-19-21-30(22-20-29)39(48)43-2)44(40(38)49)41(42(50)51)54(33-12-5-3-6-13-33,34-14-7-4-8-15-34)37-16-10-9-11-31(37)25-28-17-23-32(24-18-28)45(52)53/h3-24,27,35,38,46H,25-26H2,1-2H3,(H,43,48)(H,50,51)/t27-,35-,38-/m1/s1.

What are the key properties of 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid?

2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid has a molecular weight of 743.75 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid is sourced from PubChem (CID 87901973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).