[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C22H28N2O5S — CID 26809475

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1cc(C)n(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O5S/c1-5-23(19-11-12-30(27,28)14-19)21(25)17(4)29-22(26)20-13-15(2)24(16(20)3)18-9-7-6-8-10-18/h6-10,13,17,19H,5,11-12,14H2,1-4H3/t17-,19+/m1/s1
InChIKeyZOIMTGXHQRSPMI-MJGOQNOKSA-N
MW432.54 g/mol
LogP2.68
Rot. Bonds6

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 26809475) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID26809475
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1cc(C)n(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O5S/c1-5-23(19-11-12-30(27,28)14-19)21(25)17(4)29-22(26)20-13-15(2)24(16(20)3)18-9-7-6-8-10-18/h6-10,13,17,19H,5,11-12,14H2,1-4H3/t17-,19+/m1/s1
InChIKeyZOIMTGXHQRSPMI-MJGOQNOKSA-N
XLogP2.68
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 17493968
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382456
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 26006115
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 26006112
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 45354407
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664685
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 37249177

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 26809475) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is CCN(C(=O)[C@@H](C)OC(=O)c1cc(C)n(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is ZOIMTGXHQRSPMI-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-5-23(19-11-12-30(27,28)14-19)21(25)17(4)29-22(26)20-13-15(2)24(16(20)3)18-9-7-6-8-10-18/h6-10,13,17,19H,5,11-12,14H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 26809475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).