3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

C23H32N2O4 — CID 169417167

IUPAC3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(C)CCN1C[C@H]2CN(C(=O)c3ccc4c(c3)CCO4)C[C@@]2(CCC(=O)O)C1
InChIInChI=1S/C23H32N2O4/c1-16(2)6-9-24-12-19-13-25(15-23(19,14-24)8-5-21(26)27)22(28)18-3-4-20-17(11-18)7-10-29-20/h3-4,11,16,19H,5-10,12-15H2,1-2H3,(H,26,27)/t19-,23+/m0/s1
InChIKeyFKPXMSNDOSDOKE-WMZHIEFXSA-N
MW400.52 g/mol
LogP2.91
Rot. Bonds7

About 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (PubChem CID 169417167) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
PubChem CID169417167
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(C)CCN1C[C@H]2CN(C(=O)c3ccc4c(c3)CCO4)C[C@@]2(CCC(=O)O)C1
InChIInChI=1S/C23H32N2O4/c1-16(2)6-9-24-12-19-13-25(15-23(19,14-24)8-5-21(26)27)22(28)18-3-4-20-17(11-18)7-10-29-20/h3-4,11,16,19H,5-10,12-15H2,1-2H3,(H,26,27)/t19-,23+/m0/s1
InChIKeyFKPXMSNDOSDOKE-WMZHIEFXSA-N
XLogP2.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 43160511
(3aS,6aR)-2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138281
2,3-dihydro-1-benzofuran-5-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 46585627
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 80504960
2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]acetic acid
CID 78979831
5-(2,3-dihydro-1-benzofuran-5-carbonylamino)hexanoic acid
CID 82854914
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816782
(2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid
CID 61152299
(1S,5R)-7-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916249
[2-(bromomethyl)morpholin-4-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81210605

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The IUPAC name of 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (CID 169417167) is 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is CC(C)CCN1C[C@H]2CN(C(=O)c3ccc4c(c3)CCO4)C[C@@]2(CCC(=O)O)C1.
What is the InChIKey of 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The InChIKey is FKPXMSNDOSDOKE-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-16(2)6-9-24-12-19-13-25(15-23(19,14-24)8-5-21(26)27)22(28)18-3-4-20-17(11-18)7-10-29-20/h3-4,11,16,19H,5-10,12-15H2,1-2H3,(H,26,27)/t19-,23+/m0/s1.
What are the key properties of 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid has a molecular weight of 400.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is sourced from PubChem (CID 169417167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).