[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C35H26N2O7 — CID 23314933

About [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 23314933) has the molecular formula C35H26N2O7 and a molecular weight of 586.60 g/mol. Its IUPAC name is [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
• PubChem CID: 23314933
• Molecular Formula: C35H26N2O7
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.17
• IUPAC Name: [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
• SMILES: O=C(OCC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C35H26N2O7/c38-30(28(19-22-11-3-1-4-12-22)36-31(39)24-15-7-8-16-25(24)32(36)40)21-44-35(43)29(20-23-13-5-2-6-14-23)37-33(41)26-17-9-10-18-27(26)34(37)42/h1-18,28-29H,19-21H2/t28-,29+/m0/s1
• InChIKey: WUWWCNMHAHFCAD-URLMMPGGSA-N
• XLogP: 3.91
• TPSA: 118.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	3.91
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 [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

The IUPAC name of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 23314933) is [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

What is the SMILES notation for [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

The canonical SMILES for [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(OCC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

The InChIKey is WUWWCNMHAHFCAD-URLMMPGGSA-N. The full InChI is InChI=1S/C35H26N2O7/c38-30(28(19-22-11-3-1-4-12-22)36-31(39)24-15-7-8-16-25(24)32(36)40)21-44-35(43)29(20-23-13-5-2-6-14-23)37-33(41)26-17-9-10-18-27(26)34(37)42/h1-18,28-29H,19-21H2/t28-,29+/m0/s1.

What are the key properties of [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 586.60 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 23314933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).