2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid

C31H34N2O6 — CID 11856539

IUPAC2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccc(C(C)(C)C)cc4C3=O)C(=O)O)cc2)cn1
InChIInChI=1S/C31H34N2O6/c1-31(2,3)22-11-12-23-25(17-22)29(36)33(28(23)35)16-15-24(30(37)38)26(34)13-7-19-5-8-20(9-6-19)21-10-14-27(39-4)32-18-21/h5-6,8-12,14,17-18,24,26,34H,7,13,15-16H2,1-4H3,(H,37,38)
InChIKeyGECALFLTBLHVBN-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.74
Rot. Bonds10

About 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid

2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid (PubChem CID 11856539) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
PubChem CID11856539
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccc(C(C)(C)C)cc4C3=O)C(=O)O)cc2)cn1
InChIInChI=1S/C31H34N2O6/c1-31(2,3)22-11-12-23-25(17-22)29(36)33(28(23)35)16-15-24(30(37)38)26(34)13-7-19-5-8-20(9-6-19)21-10-14-27(39-4)32-18-21/h5-6,8-12,14,17-18,24,26,34H,7,13,15-16H2,1-4H3,(H,37,38)
InChIKeyGECALFLTBLHVBN-UHFFFAOYSA-N
XLogP4.74
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
The IUPAC name of 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid (CID 11856539) is 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
The canonical SMILES for 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid is COc1ccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccc(C(C)(C)C)cc4C3=O)C(=O)O)cc2)cn1.
What is the InChIKey of 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
The InChIKey is GECALFLTBLHVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-31(2,3)22-11-12-23-25(17-22)29(36)33(28(23)35)16-15-24(30(37)38)26(34)13-7-19-5-8-20(9-6-19)21-10-14-27(39-4)32-18-21/h5-6,8-12,14,17-18,24,26,34H,7,13,15-16H2,1-4H3,(H,37,38).
What are the key properties of 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid has a molecular weight of 530.62 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid is sourced from PubChem (CID 11856539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).