2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate

C59H35N5O12 — CID 20657070

IUPAC2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C(=O)OCCN2C(=O)C=C(c3ccccc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(N6C(=O)c7ccc(-c8ccc9c(c8)C(=O)N(C)C9=O)cc7C6=O)c4)C5=O)cc3C2=O)c1
InChIInChI=1S/C59H35N5O12/c1-30-21-36(59(75)76-20-19-61-49(65)29-44(52(61)68)31-7-4-3-5-8-31)23-39(22-30)64-55(71)43-18-14-35(27-48(43)58(64)74)34-13-17-42-47(26-34)57(73)63(54(42)70)38-10-6-9-37(28-38)62-53(69)41-16-12-33(25-46(41)56(62)72)32-11-15-40-45(24-32)51(67)60(2)50(40)66/h3-18,21-29H,19-20H2,1-2H3
InChIKeyKZTDXRAREKWJAN-UHFFFAOYSA-N
MW1005.95 g/mol
LogP7.57
Rot. Bonds10

About 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate

2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 20657070) has the molecular formula C59H35N5O12 and a molecular weight of 1005.95 g/mol. Its IUPAC name is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID20657070
Molecular FormulaC59H35N5O12
Molecular Weight1005.95 g/mol
Exact Mass1005.23
IUPAC Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C(=O)OCCN2C(=O)C=C(c3ccccc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(N6C(=O)c7ccc(-c8ccc9c(c8)C(=O)N(C)C9=O)cc7C6=O)c4)C5=O)cc3C2=O)c1
InChIInChI=1S/C59H35N5O12/c1-30-21-36(59(75)76-20-19-61-49(65)29-44(52(61)68)31-7-4-3-5-8-31)23-39(22-30)64-55(71)43-18-14-35(27-48(43)58(64)74)34-13-17-42-47(26-34)57(73)63(54(42)70)38-10-6-9-37(28-38)62-53(69)41-16-12-33(25-46(41)56(62)72)32-11-15-40-45(24-32)51(67)60(2)50(40)66/h3-18,21-29H,19-20H2,1-2H3
InChIKeyKZTDXRAREKWJAN-UHFFFAOYSA-N
XLogP7.57
TPSA213.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.95
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate (CID 20657070) is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate is Cc1cc(C(=O)OCCN2C(=O)C=C(c3ccccc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(N6C(=O)c7ccc(-c8ccc9c(c8)C(=O)N(C)C9=O)cc7C6=O)c4)C5=O)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is KZTDXRAREKWJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N5O12/c1-30-21-36(59(75)76-20-19-61-49(65)29-44(52(61)68)31-7-4-3-5-8-31)23-39(22-30)64-55(71)43-18-14-35(27-48(43)58(64)74)34-13-17-42-47(26-34)57(73)63(54(42)70)38-10-6-9-37(28-38)62-53(69)41-16-12-33(25-46(41)56(62)72)32-11-15-40-45(24-32)51(67)60(2)50(40)66/h3-18,21-29H,19-20H2,1-2H3.
What are the key properties of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate?
2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 1005.95 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-[2-[3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 20657070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).