N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide

C32H40N2O5 — CID 139667386

About N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide

N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide (PubChem CID 139667386) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide
• PubChem CID: 139667386
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)NCc1cc(C)c(C(OC(c2c(C)cc(CNC(=O)C(=C)C)cc2C)C2CO2)C2CO2)c(C)c1
• InChI: InChI=1S/C32H40N2O5/c1-17(2)31(35)33-13-23-9-19(5)27(20(6)10-23)29(25-15-37-25)39-30(26-16-38-26)28-21(7)11-24(12-22(28)8)14-34-32(36)18(3)4/h9-12,25-26,29-30H,1,3,13-16H2,2,4-8H3,(H,33,35)(H,34,36)
• InChIKey: CUPFBOIBQDMYLC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 92.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide?

The IUPAC name of N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide (CID 139667386) is N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCc1cc(C)c(C(OC(c2c(C)cc(CNC(=O)C(=C)C)cc2C)C2CO2)C2CO2)c(C)c1.

What is the InChIKey of N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide?

The InChIKey is CUPFBOIBQDMYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-17(2)31(35)33-13-23-9-19(5)27(20(6)10-23)29(25-15-37-25)39-30(26-16-38-26)28-21(7)11-24(12-22(28)8)14-34-32(36)18(3)4/h9-12,25-26,29-30H,1,3,13-16H2,2,4-8H3,(H,33,35)(H,34,36).

What are the key properties of N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide?

N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide has a molecular weight of 532.68 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[2,6-dimethyl-4-[(2-methylprop-2-enoylamino)methyl]phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-3,5-dimethylphenyl]methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 139667386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).