[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

C24H26N2O7 — CID 2470035

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C24H26N2O7/c1-15-8-21(16(2)26(15)13-18-6-5-7-32-18)22(27)14-33-23(28)12-25-24(29)17-9-19(30-3)11-20(10-17)31-4/h5-11H,12-14H2,1-4H3,(H,25,29)
InChIKeyPKEZCNRSBXICJA-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.92
Rot. Bonds10

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 2470035) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID2470035
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C24H26N2O7/c1-15-8-21(16(2)26(15)13-18-6-5-7-32-18)22(27)14-33-23(28)12-25-24(29)17-9-19(30-3)11-20(10-17)31-4/h5-11H,12-14H2,1-4H3,(H,25,29)
InChIKeyPKEZCNRSBXICJA-UHFFFAOYSA-N
XLogP2.92
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 2470035) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is PKEZCNRSBXICJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-15-8-21(16(2)26(15)13-18-6-5-7-32-18)22(27)14-33-23(28)12-25-24(29)17-9-19(30-3)11-20(10-17)31-4/h5-11H,12-14H2,1-4H3,(H,25,29).
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 454.48 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 2470035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).