2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

C41H47N2O6PSi — CID 87829099

About 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (PubChem CID 87829099) has the molecular formula C41H47N2O6PSi and a molecular weight of 722.89 g/mol. Its IUPAC name is 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
• PubChem CID: 87829099
• Molecular Formula: C41H47N2O6PSi
• Molecular Weight: 722.89 g/mol
• Exact Mass: 722.29
• IUPAC Name: 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
• SMILES: C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C41H47N2O6PSi/c1-30(49-51(2,3)4)38-36(28-37(44)32-22-20-31(21-23-32)29-42-24-26-48-27-25-42)43(39(38)45)40(41(46)47)50(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-23,30,36,38H,24-29H2,1-4H3,(H,46,47)/t30-,36-,38-/m1/s1
• InChIKey: ABWAZFGDGMCOTN-JZGJMFLZSA-N
• XLogP: 5.37
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.89
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The IUPAC name of 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (CID 87829099) is 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

What is the SMILES notation for 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The canonical SMILES for 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(CN2CCOCC2)cc1.

What is the InChIKey of 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The InChIKey is ABWAZFGDGMCOTN-JZGJMFLZSA-N. The full InChI is InChI=1S/C41H47N2O6PSi/c1-30(49-51(2,3)4)38-36(28-37(44)32-22-20-31(21-23-32)29-42-24-26-48-27-25-42)43(39(38)45)40(41(46)47)50(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-23,30,36,38H,24-29H2,1-4H3,(H,46,47)/t30-,36-,38-/m1/s1.

What are the key properties of 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid has a molecular weight of 722.89 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is sourced from PubChem (CID 87829099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).