2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid

C39H34N3O6P — CID 18451761

About 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid

2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid (PubChem CID 18451761) has the molecular formula C39H34N3O6P and a molecular weight of 671.69 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid
• PubChem CID: 18451761
• Molecular Formula: C39H34N3O6P
• Molecular Weight: 671.69 g/mol
• Exact Mass: 671.22
• IUPAC Name: 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-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(NC(=O)c2ccccn2)cc1
• InChI: InChI=1S/C39H34N3O6P/c1-26(43)35-33(25-34(44)27-20-22-28(23-21-27)41-36(45)32-19-11-12-24-40-32)42(37(35)46)38(39(47)48)49(29-13-5-2-6-14-29,30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-24,26,33,35,43H,25H2,1H3,(H,41,45)(H,47,48)/t26-,33-,35-/m1/s1
• InChIKey: YWGMOROSQNNXRD-NIIGJOOPSA-N
• XLogP: 4.32
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.69
LogP ≤ 5	4.32
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-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid?

The IUPAC name of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid (CID 18451761) is 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid.

What is the SMILES notation for 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid?

The canonical SMILES for 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-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(NC(=O)c2ccccn2)cc1.

What is the InChIKey of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid?

The InChIKey is YWGMOROSQNNXRD-NIIGJOOPSA-N. The full InChI is InChI=1S/C39H34N3O6P/c1-26(43)35-33(25-34(44)27-20-22-28(23-21-27)41-36(45)32-19-11-12-24-40-32)42(37(35)46)38(39(47)48)49(29-13-5-2-6-14-29,30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-24,26,33,35,43H,25H2,1H3,(H,41,45)(H,47,48)/t26-,33-,35-/m1/s1.

What are the key properties of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid?

2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid has a molecular weight of 671.69 g/mol, XLogP of 4.32, 11 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-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid is sourced from PubChem (CID 18451761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).