2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid

C48H55N2O9PSi — CID 87924321

About 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid

2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid (PubChem CID 87924321) has the molecular formula C48H55N2O9PSi and a molecular weight of 863.03 g/mol. Its IUPAC name is 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid
• PubChem CID: 87924321
• Molecular Formula: C48H55N2O9PSi
• Molecular Weight: 863.03 g/mol
• Exact Mass: 862.34
• IUPAC Name: 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid
• SMILES: C=CCOC(=O)Nc1cc(C(=O)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)OCC=C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1CC(=O)O
• InChI: InChI=1S/C48H55N2O9PSi/c1-9-28-57-46(55)45(60(36-20-14-11-15-21-36,37-22-16-12-17-23-37)38-24-18-13-19-25-38)50-40(43(44(50)54)33(3)59-61(7,8)48(4,5)6)32-41(51)35-27-26-34(31-42(52)53)39(30-35)49-47(56)58-29-10-2/h9-27,30,33,40,43H,1-2,28-29,31-32H2,3-8H3,(H,49,56)(H,52,53)/t33-,40-,43-/m1/s1
• InChIKey: OIKCMBCNFONYKV-HIPDECKASA-N
• XLogP: 7.71
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.03
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid?

The IUPAC name of 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid (CID 87924321) is 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid.

What is the SMILES notation for 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid?

The canonical SMILES for 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid is C=CCOC(=O)Nc1cc(C(=O)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)OCC=C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1CC(=O)O.

What is the InChIKey of 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid?

The InChIKey is OIKCMBCNFONYKV-HIPDECKASA-N. The full InChI is InChI=1S/C48H55N2O9PSi/c1-9-28-57-46(55)45(60(36-20-14-11-15-21-36,37-22-16-12-17-23-37)38-24-18-13-19-25-38)50-40(43(44(50)54)33(3)59-61(7,8)48(4,5)6)32-41(51)35-27-26-34(31-42(52)53)39(30-35)49-47(56)58-29-10-2/h9-27,30,33,40,43H,1-2,28-29,31-32H2,3-8H3,(H,49,56)(H,52,53)/t33-,40-,43-/m1/s1.

What are the key properties of 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid?

2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid has a molecular weight of 863.03 g/mol, XLogP of 7.71, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid is sourced from PubChem (CID 87924321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).