diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate

C28H28N2O7 — CID 56615866

About diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate

diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate (PubChem CID 56615866) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate
• PubChem CID: 56615866
• Molecular Formula: C28H28N2O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.19
• IUPAC Name: diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate
• SMILES: CCOC(=O)CC[C@@H](C(=O)OCC)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1C=Cc1ccccc1
• InChI: InChI=1S/C28H28N2O7/c1-3-36-23(31)17-16-22(28(35)37-4-2)29-21(15-14-18-10-6-5-7-11-18)24(27(29)34)30-25(32)19-12-8-9-13-20(19)26(30)33/h5-15,21-22,24H,3-4,16-17H2,1-2H3/t21-,22-,24+/m0/s1
• InChIKey: HWUCXGCYVBJCFF-WPFOTENUSA-N
• XLogP: 2.85
• TPSA: 110.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate?

The IUPAC name of diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate (CID 56615866) is diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate is CCOC(=O)CC[C@@H](C(=O)OCC)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1C=Cc1ccccc1.

What is the InChIKey of diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate?

The InChIKey is HWUCXGCYVBJCFF-WPFOTENUSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-3-36-23(31)17-16-22(28(35)37-4-2)29-21(15-14-18-10-6-5-7-11-18)24(27(29)34)30-25(32)19-12-8-9-13-20(19)26(30)33/h5-15,21-22,24H,3-4,16-17H2,1-2H3/t21-,22-,24+/m0/s1.

What are the key properties of diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate?

diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate has a molecular weight of 504.54 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate is sourced from PubChem (CID 56615866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).