2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

C44H44N4O9 — CID 99655465

About 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (PubChem CID 99655465) has the molecular formula C44H44N4O9 and a molecular weight of 772.86 g/mol. Its IUPAC name is 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
• PubChem CID: 99655465
• Molecular Formula: C44H44N4O9
• Molecular Weight: 772.86 g/mol
• Exact Mass: 772.31
• IUPAC Name: 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
• SMILES: O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1
• InChI: InChI=1S/C44H44N4O9/c49-39-33-15-7-8-16-34(33)40(50)47(39)37(29-31-11-3-1-4-12-31)43(53)45-19-23-55-24-20-46(22-26-57-28-27-56-25-21-45)44(54)38(30-32-13-5-2-6-14-32)48-41(51)35-17-9-10-18-36(35)42(48)52/h1-18,37-38H,19-30H2/t37-,38+
• InChIKey: ZOHIQIQQYMNFLI-MAZIBIHTSA-N
• XLogP: 3.52
• TPSA: 143.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.86
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (CID 99655465) is 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1.

What is the InChIKey of 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

The InChIKey is ZOHIQIQQYMNFLI-MAZIBIHTSA-N. The full InChI is InChI=1S/C44H44N4O9/c49-39-33-15-7-8-16-34(33)40(50)47(39)37(29-31-11-3-1-4-12-31)43(53)45-19-23-55-24-20-46(22-26-57-28-27-56-25-21-45)44(54)38(30-32-13-5-2-6-14-32)48-41(51)35-17-9-10-18-36(35)42(48)52/h1-18,37-38H,19-30H2/t37-,38+.

What are the key properties of 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 772.86 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 99655465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).