[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate

C27H28N2O5S — CID 41141405

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)c1C
InChIInChI=1S/C27H28N2O5S/c1-15-7-9-19(10-8-15)29-23(32)12-11-20(26(29)22-6-5-13-35-22)27(33)34-14-21(31)25-16(2)24(18(4)30)17(3)28-25/h5-10,13,20,26,28H,11-12,14H2,1-4H3/t20-,26-/m1/s1
InChIKeyDWZHODAPXZXIRK-FQRUVTKNSA-N
MW492.60 g/mol
LogP5.11
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (PubChem CID 41141405) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
PubChem CID41141405
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)c1C
InChIInChI=1S/C27H28N2O5S/c1-15-7-9-19(10-8-15)29-23(32)12-11-20(26(29)22-6-5-13-35-22)27(33)34-14-21(31)25-16(2)24(18(4)30)17(3)28-25/h5-10,13,20,26,28H,11-12,14H2,1-4H3/t20-,26-/m1/s1
InChIKeyDWZHODAPXZXIRK-FQRUVTKNSA-N
XLogP5.11
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (CID 41141405) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The InChIKey is DWZHODAPXZXIRK-FQRUVTKNSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-15-7-9-19(10-8-15)29-23(32)12-11-20(26(29)22-6-5-13-35-22)27(33)34-14-21(31)25-16(2)24(18(4)30)17(3)28-25/h5-10,13,20,26,28H,11-12,14H2,1-4H3/t20-,26-/m1/s1.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 41141405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).