2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C68H55N5O10 — CID 138713626

IUPAC2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCCC(CCC)(c1ccc(Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1)N1C(=O)c2ccc(-c3cccc4c3C(=O)N(c3cccc(Oc5ccc(C(CC)(C(C)N)N6C(=O)c7ccccc7C6=O)cc5)c3)C4=O)cc2C1=O
InChIInChI=1S/C68H55N5O10/c1-5-35-67(36-6-2,42-26-30-46(31-27-42)82-48-17-12-15-44(38-48)70-59(74)51-19-8-9-20-52(51)60(70)75)72-62(77)55-34-25-41(37-57(55)65(72)80)50-23-14-24-56-58(50)66(81)71(61(56)76)45-16-13-18-49(39-45)83-47-32-28-43(29-33-47)68(7-3,40(4)69)73-63(78)53-21-10-11-22-54(53)64(73)79/h8-34,37-40H,5-7,35-36,69H2,1-4H3
InChIKeyVNYSGYVPIAERJG-UHFFFAOYSA-N
MW1102.21 g/mol
LogP12.88
Rot. Bonds17

About 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 138713626) has the molecular formula C68H55N5O10 and a molecular weight of 1102.21 g/mol. Its IUPAC name is 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
PubChem CID138713626
Molecular FormulaC68H55N5O10
Molecular Weight1102.21 g/mol
Exact Mass1101.39
IUPAC Name2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCCC(CCC)(c1ccc(Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1)N1C(=O)c2ccc(-c3cccc4c3C(=O)N(c3cccc(Oc5ccc(C(CC)(C(C)N)N6C(=O)c7ccccc7C6=O)cc5)c3)C4=O)cc2C1=O
InChIInChI=1S/C68H55N5O10/c1-5-35-67(36-6-2,42-26-30-46(31-27-42)82-48-17-12-15-44(38-48)70-59(74)51-19-8-9-20-52(51)60(70)75)72-62(77)55-34-25-41(37-57(55)65(72)80)50-23-14-24-56-58(50)66(81)71(61(56)76)45-16-13-18-49(39-45)83-47-32-28-43(29-33-47)68(7-3,40(4)69)73-63(78)53-21-10-11-22-54(53)64(73)79/h8-34,37-40H,5-7,35-36,69H2,1-4H3
InChIKeyVNYSGYVPIAERJG-UHFFFAOYSA-N
XLogP12.88
TPSA194.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.21
LogP ≤ 512.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 138713626) is 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is CCCC(CCC)(c1ccc(Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1)N1C(=O)c2ccc(-c3cccc4c3C(=O)N(c3cccc(Oc5ccc(C(CC)(C(C)N)N6C(=O)c7ccccc7C6=O)cc5)c3)C4=O)cc2C1=O.
What is the InChIKey of 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The InChIKey is VNYSGYVPIAERJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55N5O10/c1-5-35-67(36-6-2,42-26-30-46(31-27-42)82-48-17-12-15-44(38-48)70-59(74)51-19-8-9-20-52(51)60(70)75)72-62(77)55-34-25-41(37-57(55)65(72)80)50-23-14-24-56-58(50)66(81)71(61(56)76)45-16-13-18-49(39-45)83-47-32-28-43(29-33-47)68(7-3,40(4)69)73-63(78)53-21-10-11-22-54(53)64(73)79/h8-34,37-40H,5-7,35-36,69H2,1-4H3.
What are the key properties of 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 1102.21 g/mol, XLogP of 12.88, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-amino-3-(1,3-dioxoisoindol-2-yl)pentan-3-yl]phenoxy]phenyl]-4-[2-[4-[4-[3-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]heptan-4-yl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 138713626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).