4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide

C20H31N3O4S — CID 137338047

IUPAC4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide
SMILESCSCC(=O)N1CC2CN(Cc3cc(C(N)=O)oc3C(C)(C)C)CC2(CO)C1
InChIInChI=1S/C20H31N3O4S/c1-19(2,3)17-13(5-15(27-17)18(21)26)6-22-7-14-8-23(16(25)9-28-4)11-20(14,10-22)12-24/h5,14,24H,6-12H2,1-4H3,(H2,21,26)
InChIKeyRBHIJKKPMVAUTJ-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.29
Rot. Bonds6

About 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide

4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide (PubChem CID 137338047) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide.

Molecular Properties

Compound Name4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide
PubChem CID137338047
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide
SMILESCSCC(=O)N1CC2CN(Cc3cc(C(N)=O)oc3C(C)(C)C)CC2(CO)C1
InChIInChI=1S/C20H31N3O4S/c1-19(2,3)17-13(5-15(27-17)18(21)26)6-22-7-14-8-23(16(25)9-28-4)11-20(14,10-22)12-24/h5,14,24H,6-12H2,1-4H3,(H2,21,26)
InChIKeyRBHIJKKPMVAUTJ-UHFFFAOYSA-N
XLogP1.29
TPSA100.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide with MolForge

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Related Compounds

5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide
CID 91841255
1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone
CID 138377659
5-tert-butyl-4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]furan-2-carboxamide
CID 91829775
1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone
CID 137335328
5-tert-butyl-4-[(3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)methyl]furan-2-carboxamide
CID 56914079
1-[(3aS,6aS)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 169418932
5-tert-butyl-4-[(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methyl]furan-2-carboxamide
CID 91837708
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
CID 72871021
2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 138382100
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
4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 170506491
1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-N-methylpiperidine-2-carboxamide
CID 91837890

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide?
The IUPAC name of 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide (CID 137338047) is 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide.
What is the SMILES notation for 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide?
The canonical SMILES for 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide is CSCC(=O)N1CC2CN(Cc3cc(C(N)=O)oc3C(C)(C)C)CC2(CO)C1.
What is the InChIKey of 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide?
The InChIKey is RBHIJKKPMVAUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-19(2,3)17-13(5-15(27-17)18(21)26)6-22-7-14-8-23(16(25)9-28-4)11-20(14,10-22)12-24/h5,14,24H,6-12H2,1-4H3,(H2,21,26).
What are the key properties of 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide?
4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide is sourced from PubChem (CID 137338047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).