[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate

C24H24N2O4 — CID 9381258

IUPAC[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate
SMILESCC(=O)NCCc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(-n3cccc3)c2)cc1
InChIInChI=1S/C24H24N2O4/c1-17(23(28)20-10-8-19(9-11-20)12-13-25-18(2)27)30-24(29)21-6-5-7-22(16-21)26-14-3-4-15-26/h3-11,14-17H,12-13H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyGZIHHSMMDYMKOR-KRWDZBQOSA-N
MW404.47 g/mol
LogP3.58
Rot. Bonds8

About [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate

[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate (PubChem CID 9381258) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate
PubChem CID9381258
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate
SMILESCC(=O)NCCc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(-n3cccc3)c2)cc1
InChIInChI=1S/C24H24N2O4/c1-17(23(28)20-10-8-19(9-11-20)12-13-25-18(2)27)30-24(29)21-6-5-7-22(16-21)26-14-3-4-15-26/h3-11,14-17H,12-13H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyGZIHHSMMDYMKOR-KRWDZBQOSA-N
XLogP3.58
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidobutyl)-3-pyrrol-1-ylbenzamide
CID 110356799
methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18199746
N-[2-[4-[(2S)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylpropanoyl]phenyl]ethyl]acetamide
CID 33297739
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609915
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634
3-pyrrol-1-yl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 27538652
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-pyrrol-1-ylbenzoate
CID 18092347
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418362
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
(2-amino-2-oxo-1-phenylethyl) 4-(2-acetamidoethyl)benzoate
CID 43040537
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 30825028
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate?
The IUPAC name of [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate (CID 9381258) is [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate?
The canonical SMILES for [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate is CC(=O)NCCc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(-n3cccc3)c2)cc1.
What is the InChIKey of [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate?
The InChIKey is GZIHHSMMDYMKOR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-17(23(28)20-10-8-19(9-11-20)12-13-25-18(2)27)30-24(29)21-6-5-7-22(16-21)26-14-3-4-15-26/h3-11,14-17H,12-13H2,1-2H3,(H,25,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate?
[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate has a molecular weight of 404.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 9381258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).