[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate

C21H23N5O4 — CID 8510015

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)n2cnnn2)c1C
InChIInChI=1S/C21H23N5O4/c1-12-18(14(3)27)13(2)23-19(12)20(28)15(4)30-21(29)17(26-11-22-24-25-26)10-16-8-6-5-7-9-16/h5-9,11,15,17,23H,10H2,1-4H3/t15-,17+/m1/s1
InChIKeyWFUNZSGIRWKISI-WBVHZDCISA-N
MW409.45 g/mol
LogP2.42
Rot. Bonds8

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate (PubChem CID 8510015) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
PubChem CID8510015
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)n2cnnn2)c1C
InChIInChI=1S/C21H23N5O4/c1-12-18(14(3)27)13(2)23-19(12)20(28)15(4)30-21(29)17(26-11-22-24-25-26)10-16-8-6-5-7-9-16/h5-9,11,15,17,23H,10H2,1-4H3/t15-,17+/m1/s1
InChIKeyWFUNZSGIRWKISI-WBVHZDCISA-N
XLogP2.42
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate with MolForge

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8653257
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8886155
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
CID 8841265
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 8840715
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 45351666
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8510170
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8939650

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate (CID 8510015) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)n2cnnn2)c1C.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The InChIKey is WFUNZSGIRWKISI-WBVHZDCISA-N. The full InChI is InChI=1S/C21H23N5O4/c1-12-18(14(3)27)13(2)23-19(12)20(28)15(4)30-21(29)17(26-11-22-24-25-26)10-16-8-6-5-7-9-16/h5-9,11,15,17,23H,10H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate has a molecular weight of 409.45 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 8510015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).