2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione

C52H52N4O16 — CID 99693408

IUPAC2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H]1OCCOCCOCCO[C@H](CN2C(=O)c3ccccc3C2=O)[C@@H](CN2C(=O)c3ccccc3C2=O)OCCOCCOCCO[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C52H52N4O16/c57-45-33-9-1-2-10-34(33)46(58)53(45)29-41-42(30-54-47(59)35-11-3-4-12-36(35)48(54)60)70-26-22-66-19-20-68-24-28-72-44(32-56-51(63)39-15-7-8-16-40(39)52(56)64)43(71-27-23-67-18-17-65-21-25-69-41)31-55-49(61)37-13-5-6-14-38(37)50(55)62/h1-16,41-44H,17-32H2/t41-,42-,43-,44+/m1/s1
InChIKeyNPLASEGDXFYLME-YMZAAHCZSA-N
MW989.00 g/mol
LogP2.79
Rot. Bonds8

About 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione

2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione (PubChem CID 99693408) has the molecular formula C52H52N4O16 and a molecular weight of 989.00 g/mol. Its IUPAC name is 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
PubChem CID99693408
Molecular FormulaC52H52N4O16
Molecular Weight989.00 g/mol
Exact Mass988.34
IUPAC Name2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H]1OCCOCCOCCO[C@H](CN2C(=O)c3ccccc3C2=O)[C@@H](CN2C(=O)c3ccccc3C2=O)OCCOCCOCCO[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C52H52N4O16/c57-45-33-9-1-2-10-34(33)46(58)53(45)29-41-42(30-54-47(59)35-11-3-4-12-36(35)48(54)60)70-26-22-66-19-20-68-24-28-72-44(32-56-51(63)39-15-7-8-16-40(39)52(56)64)43(71-27-23-67-18-17-65-21-25-69-41)31-55-49(61)37-13-5-6-14-38(37)50(55)62/h1-16,41-44H,17-32H2/t41-,42-,43-,44+/m1/s1
InChIKeyNPLASEGDXFYLME-YMZAAHCZSA-N
XLogP2.79
TPSA223.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.00
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

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2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
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2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione
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CID 135010027
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4-amino-2-(1,4-dioxan-2-ylmethyl)isoindole-1,3-dione
CID 54908080
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
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2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
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N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 97041010

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione (CID 99693408) is 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H]1OCCOCCOCCO[C@H](CN2C(=O)c3ccccc3C2=O)[C@@H](CN2C(=O)c3ccccc3C2=O)OCCOCCOCCO[C@@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is NPLASEGDXFYLME-YMZAAHCZSA-N. The full InChI is InChI=1S/C52H52N4O16/c57-45-33-9-1-2-10-34(33)46(58)53(45)29-41-42(30-54-47(59)35-11-3-4-12-36(35)48(54)60)70-26-22-66-19-20-68-24-28-72-44(32-56-51(63)39-15-7-8-16-40(39)52(56)64)43(71-27-23-67-18-17-65-21-25-69-41)31-55-49(61)37-13-5-6-14-38(37)50(55)62/h1-16,41-44H,17-32H2/t41-,42-,43-,44+/m1/s1.
What are the key properties of 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione?
2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 989.00 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 99693408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).