1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide

C23H37N3O4 — CID 142390053

IUPAC1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide
SMILESC=C/C=C(\C)CNC(=O)C1CCCN1C(=O)C(NC(=O)COC1CCC1)C(C)(C)C
InChIInChI=1S/C23H37N3O4/c1-6-9-16(2)14-24-21(28)18-12-8-13-26(18)22(29)20(23(3,4)5)25-19(27)15-30-17-10-7-11-17/h6,9,17-18,20H,1,7-8,10-15H2,2-5H3,(H,24,28)(H,25,27)/b16-9+
InChIKeyGASPDHGQNKSNTN-CXUHLZMHSA-N
MW419.57 g/mol
LogP2.33
Rot. Bonds9

About 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide

1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide (PubChem CID 142390053) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide
PubChem CID142390053
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide
SMILESC=C/C=C(\C)CNC(=O)C1CCCN1C(=O)C(NC(=O)COC1CCC1)C(C)(C)C
InChIInChI=1S/C23H37N3O4/c1-6-9-16(2)14-24-21(28)18-12-8-13-26(18)22(29)20(23(3,4)5)25-19(27)15-30-17-10-7-11-17/h6,9,17-18,20H,1,7-8,10-15H2,2-5H3,(H,24,28)(H,25,27)/b16-9+
InChIKeyGASPDHGQNKSNTN-CXUHLZMHSA-N
XLogP2.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide (CID 142390053) is 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide is C=C/C=C(\C)CNC(=O)C1CCCN1C(=O)C(NC(=O)COC1CCC1)C(C)(C)C.
What is the InChIKey of 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide?
The InChIKey is GASPDHGQNKSNTN-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-6-9-16(2)14-24-21(28)18-12-8-13-26(18)22(29)20(23(3,4)5)25-19(27)15-30-17-10-7-11-17/h6,9,17-18,20H,1,7-8,10-15H2,2-5H3,(H,24,28)(H,25,27)/b16-9+.
What are the key properties of 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide?
1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-cyclobutyloxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142390053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).