[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C28H30N2O6 — CID 4675772

IUPAC[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(C)C)cc1
InChIInChI=1S/C28H30N2O6/c1-16(2)26(29-27(32)20-8-6-17(3)7-9-20)28(33)34-14-23(31)22-12-18(4)30(19(22)5)21-10-11-24-25(13-21)36-15-35-24/h6-13,16,26H,14-15H2,1-5H3,(H,29,32)
InChIKeyWSZPTFISYPNNHH-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.31
Rot. Bonds8

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 4675772) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID4675772
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(C)C)cc1
InChIInChI=1S/C28H30N2O6/c1-16(2)26(29-27(32)20-8-6-17(3)7-9-20)28(33)34-14-23(31)22-12-18(4)30(19(22)5)21-10-11-24-25(13-21)36-15-35-24/h6-13,16,26H,14-15H2,1-5H3,(H,29,32)
InChIKeyWSZPTFISYPNNHH-UHFFFAOYSA-N
XLogP4.31
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 4675772) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)NC(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(C)C)cc1.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is WSZPTFISYPNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-16(2)26(29-27(32)20-8-6-17(3)7-9-20)28(33)34-14-23(31)22-12-18(4)30(19(22)5)21-10-11-24-25(13-21)36-15-35-24/h6-13,16,26H,14-15H2,1-5H3,(H,29,32).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 490.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 4675772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).