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

C21H26N4O5S — CID 154923859

IUPACformic 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
SMILESO=C(O)CCC12CN(Cc3nccs3)CC1CN(C(=O)Cc1ccncc1)C2.O=CO
InChIInChI=1S/C20H24N4O3S.CH2O2/c25-18(9-15-2-5-21-6-3-15)24-11-16-10-23(12-17-22-7-8-28-17)13-20(16,14-24)4-1-19(26)27;2-1-3/h2-3,5-8,16H,1,4,9-14H2,(H,26,27);1H,(H,2,3)
InChIKeyUNKMFGFROSEKLJ-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.61
Rot. Bonds7

About 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

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 (PubChem CID 154923859) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformic 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
PubChem CID154923859
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Nameformic 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
SMILESO=C(O)CCC12CN(Cc3nccs3)CC1CN(C(=O)Cc1ccncc1)C2.O=CO
InChIInChI=1S/C20H24N4O3S.CH2O2/c25-18(9-15-2-5-21-6-3-15)24-11-16-10-23(12-17-22-7-8-28-17)13-20(16,14-24)4-1-19(26)27;2-1-3/h2-3,5-8,16H,1,4,9-14H2,(H,26,27);1H,(H,2,3)
InChIKeyUNKMFGFROSEKLJ-UHFFFAOYSA-N
XLogP1.61
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 138382906
3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 170506561
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72901130
3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 137345583
(3aR,6aR)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-(2-pyridin-4-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133113471
2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166623175
1-[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124791486
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 97421540
(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72863348
pyridin-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3232838
1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one
CID 138384710
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCC12CN(Cc3nccs3)CC1CN(C(=O)Cc1ccncc1)C2.O=CO.
What is the InChIKey of 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?
The InChIKey is UNKMFGFROSEKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S.CH2O2/c25-18(9-15-2-5-21-6-3-15)24-11-16-10-23(12-17-22-7-8-28-17)13-20(16,14-24)4-1-19(26)27;2-1-3/h2-3,5-8,16H,1,4,9-14H2,(H,26,27);1H,(H,2,3).
What are the key properties of 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?
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 has a molecular weight of 446.53 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154923859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).