3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

C16H27N5O4S — CID 138386330

IUPAC3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCN(C)S(=O)(=O)N1CC2CN(Cc3nccn3C)CC2(CCC(=O)O)C1
InChIInChI=1S/C16H27N5O4S/c1-18(2)26(24,25)21-9-13-8-20(10-14-17-6-7-19(14)3)11-16(13,12-21)5-4-15(22)23/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23)
InChIKeyZEYPSPSFNHWKDY-UHFFFAOYSA-N
MW385.49 g/mol
LogP-0.17
Rot. Bonds7

About 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (PubChem CID 138386330) has the molecular formula C16H27N5O4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
PubChem CID138386330
Molecular FormulaC16H27N5O4S
Molecular Weight385.49 g/mol
Exact Mass385.18
IUPAC Name3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCN(C)S(=O)(=O)N1CC2CN(Cc3nccn3C)CC2(CCC(=O)O)C1
InChIInChI=1S/C16H27N5O4S/c1-18(2)26(24,25)21-9-13-8-20(10-14-17-6-7-19(14)3)11-16(13,12-21)5-4-15(22)23/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23)
InChIKeyZEYPSPSFNHWKDY-UHFFFAOYSA-N
XLogP-0.17
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid with MolForge

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Related Compounds

2-[(1-methylimidazol-2-yl)methyl]-3a-(2-phenylethyl)-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 138387383
4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one
CID 138377922
(4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 72896549
5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604501
3-[2-(3-methylbutyl)-5-(oxan-4-ylsulfonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 138384280
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
N-[[(1S,5S,6R,7R)-3-[(1-methylimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
CID 169413743
(3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459708
(3aS,8aS)-2-(furan-3-ylmethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124820530
1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984536
formic acid;3-[5-(2-pyridin-4-ylacetyl)-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 154923859
N-[2-[(3aS,6aS)-2-[(1-cyclopropylimidazol-2-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
CID 166617149

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (CID 138386330) is 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is CN(C)S(=O)(=O)N1CC2CN(Cc3nccn3C)CC2(CCC(=O)O)C1.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The InChIKey is ZEYPSPSFNHWKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4S/c1-18(2)26(24,25)21-9-13-8-20(10-14-17-6-7-19(14)3)11-16(13,12-21)5-4-15(22)23/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23).
What are the key properties of 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid has a molecular weight of 385.49 g/mol, XLogP of -0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is sourced from PubChem (CID 138386330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).