2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

C40H36N3O6P — CID 18451762

About 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (PubChem CID 18451762) has the molecular formula C40H36N3O6P and a molecular weight of 685.72 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
• PubChem CID: 18451762
• Molecular Formula: C40H36N3O6P
• Molecular Weight: 685.72 g/mol
• Exact Mass: 685.23
• IUPAC Name: 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(CNC(=O)c2cccnc2)cc1
• InChI: InChI=1S/C40H36N3O6P/c1-27(44)36-34(24-35(45)29-21-19-28(20-22-29)25-42-37(46)30-12-11-23-41-26-30)43(38(36)47)39(40(48)49)50(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-23,26-27,34,36,44H,24-25H2,1H3,(H,42,46)(H,48,49)/t27-,34-,36-/m1/s1
• InChIKey: WJYRLWMOKOKLBG-HKHOFRRFSA-N
• XLogP: 4.00
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.72
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The IUPAC name of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (CID 18451762) is 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

What is the SMILES notation for 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The canonical SMILES for 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is C[C@@H](O)[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(CNC(=O)c2cccnc2)cc1.

What is the InChIKey of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The InChIKey is WJYRLWMOKOKLBG-HKHOFRRFSA-N. The full InChI is InChI=1S/C40H36N3O6P/c1-27(44)36-34(24-35(45)29-21-19-28(20-22-29)25-42-37(46)30-12-11-23-41-26-30)43(38(36)47)39(40(48)49)50(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-23,26-27,34,36,44H,24-25H2,1H3,(H,42,46)(H,48,49)/t27-,34-,36-/m1/s1.

What are the key properties of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid has a molecular weight of 685.72 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is sourced from PubChem (CID 18451762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).