[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate

C22H26N2O7 — CID 46610302

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C22H26N2O7/c1-11-19(13(3)25)12(2)24-20(11)21(27)14(4)31-18(26)10-23-22(28)15-7-8-16(29-5)17(9-15)30-6/h7-9,14,24H,10H2,1-6H3,(H,23,28)
InChIKeyRFNUDYGTJQCJLH-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.40
Rot. Bonds9

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (PubChem CID 46610302) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
PubChem CID46610302
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C22H26N2O7/c1-11-19(13(3)25)12(2)24-20(11)21(27)14(4)31-18(26)10-23-22(28)15-7-8-16(29-5)17(9-15)30-6/h7-9,14,24H,10H2,1-6H3,(H,23,28)
InChIKeyRFNUDYGTJQCJLH-UHFFFAOYSA-N
XLogP2.40
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 8749569
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46610548
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
methyl 5-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55320651
methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9363970
methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate
CID 17487753
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 8743104
methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8534998
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 17395004
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8974686
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8982252

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (CID 46610302) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The InChIKey is RFNUDYGTJQCJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-11-19(13(3)25)12(2)24-20(11)21(27)14(4)31-18(26)10-23-22(28)15-7-8-16(29-5)17(9-15)30-6/h7-9,14,24H,10H2,1-6H3,(H,23,28).
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate has a molecular weight of 430.46 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 46610302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).