[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

C24H26N2O5 — CID 46609947

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C24H26N2O5/c1-15(2)23(29)25-19-11-9-17(10-12-19)22(28)16(3)31-24(30)18-6-4-7-20(14-18)26-13-5-8-21(26)27/h4,6-7,9-12,14-16H,5,8,13H2,1-3H3,(H,25,29)
InChIKeyVVKCLPXNDAYHFD-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.84
Rot. Bonds7

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 46609947) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID46609947
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C24H26N2O5/c1-15(2)23(29)25-19-11-9-17(10-12-19)22(28)16(3)31-24(30)18-6-4-7-20(14-18)26-13-5-8-21(26)27/h4,6-7,9-12,14-16H,5,8,13H2,1-3H3,(H,25,29)
InChIKeyVVKCLPXNDAYHFD-UHFFFAOYSA-N
XLogP3.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[4-(2-methylpropanoylamino)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 26680013
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
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CID 8727915
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 46609947) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is CC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2cccc(N3CCCC3=O)c2)cc1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is VVKCLPXNDAYHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15(2)23(29)25-19-11-9-17(10-12-19)22(28)16(3)31-24(30)18-6-4-7-20(14-18)26-13-5-8-21(26)27/h4,6-7,9-12,14-16H,5,8,13H2,1-3H3,(H,25,29).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 46609947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).