[(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid

C24H26N4O5 — CID 171322563

IUPAC[(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid
SMILESO=C(c1ccon1)N1C[C@H]2CN(C(=O)c3ccc[nH]3)C[C@@]2(CCc2ccccc2)C1.O=CO
InChIInChI=1S/C23H24N4O3.CH2O2/c28-21(19-7-4-11-24-19)26-13-18-14-27(22(29)20-9-12-30-25-20)16-23(18,15-26)10-8-17-5-2-1-3-6-17;2-1-3/h1-7,9,11-12,18,24H,8,10,13-16H2;1H,(H,2,3)/t18-,23+;/m1./s1
InChIKeyGDMSORQAZQGCJO-IMIWJGOWSA-N
MW450.50 g/mol
LogP2.55
Rot. Bonds5

About [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid

[(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid (PubChem CID 171322563) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid.

Molecular Properties

Compound Name[(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid
PubChem CID171322563
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name[(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid
SMILESO=C(c1ccon1)N1C[C@H]2CN(C(=O)c3ccc[nH]3)C[C@@]2(CCc2ccccc2)C1.O=CO
InChIInChI=1S/C23H24N4O3.CH2O2/c28-21(19-7-4-11-24-19)26-13-18-14-27(22(29)20-9-12-30-25-20)16-23(18,15-26)10-8-17-5-2-1-3-6-17;2-1-3/h1-7,9,11-12,18,24H,8,10,13-16H2;1H,(H,2,3)/t18-,23+;/m1./s1
InChIKeyGDMSORQAZQGCJO-IMIWJGOWSA-N
XLogP2.55
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid?
The IUPAC name of [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid (CID 171322563) is [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid.
What is the SMILES notation for [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid?
The canonical SMILES for [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid is O=C(c1ccon1)N1C[C@H]2CN(C(=O)c3ccc[nH]3)C[C@@]2(CCc2ccccc2)C1.O=CO.
What is the InChIKey of [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid?
The InChIKey is GDMSORQAZQGCJO-IMIWJGOWSA-N. The full InChI is InChI=1S/C23H24N4O3.CH2O2/c28-21(19-7-4-11-24-19)26-13-18-14-27(22(29)20-9-12-30-25-20)16-23(18,15-26)10-8-17-5-2-1-3-6-17;2-1-3/h1-7,9,11-12,18,24H,8,10,13-16H2;1H,(H,2,3)/t18-,23+;/m1./s1.
What are the key properties of [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid?
[(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid has a molecular weight of 450.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a-(2-phenylethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(1,2-oxazol-3-yl)methanone;formic acid is sourced from PubChem (CID 171322563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).