N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

C22H30N2O6 — CID 91941484

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NC(C(N)=O)C(C)C)C(=O)OC2
InChIInChI=1S/C22H30N2O6/c1-11(2)18(21(23)27)24-16(25)9-7-12(3)6-8-14-19(26)17-15(10-30-22(17)28)13(4)20(14)29-5/h6,11,18,26H,7-10H2,1-5H3,(H2,23,27)(H,24,25)
InChIKeyLBPISEYRBIDBED-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.27
Rot. Bonds9

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (PubChem CID 91941484) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem CID91941484
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NC(C(N)=O)C(C)C)C(=O)OC2
InChIInChI=1S/C22H30N2O6/c1-11(2)18(21(23)27)24-16(25)9-7-12(3)6-8-14-19(26)17-15(10-30-22(17)28)13(4)20(14)29-5/h6,11,18,26H,7-10H2,1-5H3,(H2,23,27)(H,24,25)
InChIKeyLBPISEYRBIDBED-UHFFFAOYSA-N
XLogP2.27
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (CID 91941484) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NC(C(N)=O)C(C)C)C(=O)OC2.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The InChIKey is LBPISEYRBIDBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-11(2)18(21(23)27)24-16(25)9-7-12(3)6-8-14-19(26)17-15(10-30-22(17)28)13(4)20(14)29-5/h6,11,18,26H,7-10H2,1-5H3,(H2,23,27)(H,24,25).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide has a molecular weight of 418.49 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is sourced from PubChem (CID 91941484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).