[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

C24H32N2O5 — CID 7854430

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C24H32N2O5/c1-16-13-20(17(2)26(16)11-12-30-6)21(27)15-31-22(28)14-25-23(29)18-7-9-19(10-8-18)24(3,4)5/h7-10,13H,11-12,14-15H2,1-6H3,(H,25,29)
InChIKeyPMWILRBSXMDPHQ-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.20
Rot. Bonds9

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 7854430) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID7854430
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C24H32N2O5/c1-16-13-20(17(2)26(16)11-12-30-6)21(27)15-31-22(28)14-25-23(29)18-7-9-19(10-8-18)24(3,4)5/h7-10,13H,11-12,14-15H2,1-6H3,(H,25,29)
InChIKeyPMWILRBSXMDPHQ-UHFFFAOYSA-N
XLogP3.20
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8853617
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55304112
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788071
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322981
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306547
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42983651
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854515
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140490
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706675

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 7854430) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is PMWILRBSXMDPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-16-13-20(17(2)26(16)11-12-30-6)21(27)15-31-22(28)14-25-23(29)18-7-9-19(10-8-18)24(3,4)5/h7-10,13H,11-12,14-15H2,1-6H3,(H,25,29).
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 428.53 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 7854430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).