[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate

C22H26N2O5 — CID 4662773

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
SMILESCc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c(C)n1CC1CCCO1
InChIInChI=1S/C22H26N2O5/c1-15-11-19(16(2)24(15)13-18-9-6-10-28-18)20(25)14-29-21(26)12-23-22(27)17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-14H2,1-2H3,(H,23,27)
InChIKeyGJNZJDCQMAAUDW-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.44
Rot. Bonds8

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate (PubChem CID 4662773) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
PubChem CID4662773
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
SMILESCc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c(C)n1CC1CCCO1
InChIInChI=1S/C22H26N2O5/c1-15-11-19(16(2)24(15)13-18-9-6-10-28-18)20(25)14-29-21(26)12-23-22(27)17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-14H2,1-2H3,(H,23,27)
InChIKeyGJNZJDCQMAAUDW-UHFFFAOYSA-N
XLogP2.44
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4018594
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16288911
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 2468954
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2472065
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2474679
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2482926
2-oxo-1H-pyridine-3-carboxylic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester
CID 2522066
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534587
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534595
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534924
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2535551
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate (CID 4662773) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate is Cc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is GJNZJDCQMAAUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15-11-19(16(2)24(15)13-18-9-6-10-28-18)20(25)14-29-21(26)12-23-22(27)17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-14H2,1-2H3,(H,23,27).
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 398.46 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 4662773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).