3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid

C31H38N2O10 — CID 67910454

IUPAC3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCC1(C)Oc2cccc(OCCCN(CCCOc3cccc4c3OC(C)(C)O4)C3CC(=O)N(CCC(=O)O)C3=O)c2O1
InChIInChI=1S/C31H38N2O10/c1-30(2)40-23-11-5-9-21(27(23)42-30)38-17-7-14-32(20-19-25(34)33(29(20)37)16-13-26(35)36)15-8-18-39-22-10-6-12-24-28(22)43-31(3,4)41-24/h5-6,9-12,20H,7-8,13-19H2,1-4H3,(H,35,36)
InChIKeyKCGDPTGQUMEBDL-UHFFFAOYSA-N
MW598.65 g/mol
LogP3.84
Rot. Bonds14

About 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid

3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 67910454) has the molecular formula C31H38N2O10 and a molecular weight of 598.65 g/mol. Its IUPAC name is 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID67910454
Molecular FormulaC31H38N2O10
Molecular Weight598.65 g/mol
Exact Mass598.25
IUPAC Name3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCC1(C)Oc2cccc(OCCCN(CCCOc3cccc4c3OC(C)(C)O4)C3CC(=O)N(CCC(=O)O)C3=O)c2O1
InChIInChI=1S/C31H38N2O10/c1-30(2)40-23-11-5-9-21(27(23)42-30)38-17-7-14-32(20-19-25(34)33(29(20)37)16-13-26(35)36)15-8-18-39-22-10-6-12-24-28(22)43-31(3,4)41-24/h5-6,9-12,20H,7-8,13-19H2,1-4H3,(H,35,36)
InChIKeyKCGDPTGQUMEBDL-UHFFFAOYSA-N
XLogP3.84
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic 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 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid (CID 67910454) is 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid is CC1(C)Oc2cccc(OCCCN(CCCOc3cccc4c3OC(C)(C)O4)C3CC(=O)N(CCC(=O)O)C3=O)c2O1.
What is the InChIKey of 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is KCGDPTGQUMEBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O10/c1-30(2)40-23-11-5-9-21(27(23)42-30)38-17-7-14-32(20-19-25(34)33(29(20)37)16-13-26(35)36)15-8-18-39-22-10-6-12-24-28(22)43-31(3,4)41-24/h5-6,9-12,20H,7-8,13-19H2,1-4H3,(H,35,36).
What are the key properties of 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid?
3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 598.65 g/mol, XLogP of 3.84, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 67910454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).