[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C24H30N2O6S — CID 51565389

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C24H30N2O6S/c1-17-13-22(18(2)26(17)19-7-4-3-5-8-19)24(28)32-15-23(27)25(14-21-9-6-11-31-21)20-10-12-33(29,30)16-20/h3-5,7-8,13,20-21H,6,9-12,14-16H2,1-2H3/t20-,21-/m1/s1
InChIKeyWDQAAFASAAFYJL-NHCUHLMSSA-N
MW474.58 g/mol
LogP2.45
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 51565389) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID51565389
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C24H30N2O6S/c1-17-13-22(18(2)26(17)19-7-4-3-5-8-19)24(28)32-15-23(27)25(14-21-9-6-11-31-21)20-10-12-33(29,30)16-20/h3-5,7-8,13,20-21H,6,9-12,14-16H2,1-2H3/t20-,21-/m1/s1
InChIKeyWDQAAFASAAFYJL-NHCUHLMSSA-N
XLogP2.45
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 18204404
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2997768
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564690
2-(4-benzoylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26918260
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-phenylphenoxy)acetamide
CID 41312184
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 26809475
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 51556226
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008508
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 37249177
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41170706

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 51565389) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is WDQAAFASAAFYJL-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-17-13-22(18(2)26(17)19-7-4-3-5-8-19)24(28)32-15-23(27)25(14-21-9-6-11-31-21)20-10-12-33(29,30)16-20/h3-5,7-8,13,20-21H,6,9-12,14-16H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 51565389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).