3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid

C21H31N5O4S — CID 171686535

IUPAC3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid
SMILESCCc1n[nH]c(CN2CC3CN(Cc4ccc(C)s4)CC3(CCC(=O)O)C2)n1.O=CO
InChIInChI=1S/C20H29N5O2S.CH2O2/c1-3-17-21-18(23-22-17)11-25-9-15-8-24(10-16-5-4-14(2)28-16)12-20(15,13-25)7-6-19(26)27;2-1-3/h4-5,15H,3,6-13H2,1-2H3,(H,26,27)(H,21,22,23);1H,(H,2,3)
InChIKeyVAHFBEWJCNLRCY-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.24
Rot. Bonds8

About 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid

3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid (PubChem CID 171686535) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid.

Molecular Properties

Compound Name3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid
PubChem CID171686535
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Name3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid
SMILESCCc1n[nH]c(CN2CC3CN(Cc4ccc(C)s4)CC3(CCC(=O)O)C2)n1.O=CO
InChIInChI=1S/C20H29N5O2S.CH2O2/c1-3-17-21-18(23-22-17)11-25-9-15-8-24(10-16-5-4-14(2)28-16)12-20(15,13-25)7-6-19(26)27;2-1-3/h4-5,15H,3,6-13H2,1-2H3,(H,26,27)(H,21,22,23);1H,(H,2,3)
InChIKeyVAHFBEWJCNLRCY-UHFFFAOYSA-N
XLogP2.24
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid with MolForge

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Related Compounds

(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599542
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
1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid
CID 154910003
3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
CID 97420519
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
2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65062127
3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 65062242
3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155835430
2-ethyl-5-methylthiophene;formic acid
CID 143679762
(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918673
[2-[[4-(furan-2-yl)phenyl]methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138382211
[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 138380198

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid?
The IUPAC name of 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid (CID 171686535) is 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid.
What is the SMILES notation for 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid?
The canonical SMILES for 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid is CCc1n[nH]c(CN2CC3CN(Cc4ccc(C)s4)CC3(CCC(=O)O)C2)n1.O=CO.
What is the InChIKey of 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid?
The InChIKey is VAHFBEWJCNLRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S.CH2O2/c1-3-17-21-18(23-22-17)11-25-9-15-8-24(10-16-5-4-14(2)28-16)12-20(15,13-25)7-6-19(26)27;2-1-3/h4-5,15H,3,6-13H2,1-2H3,(H,26,27)(H,21,22,23);1H,(H,2,3).
What are the key properties of 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid?
3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid has a molecular weight of 449.58 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid is sourced from PubChem (CID 171686535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).