[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate

C29H34N2O8 — CID 159608553

About [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate

[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate (PubChem CID 159608553) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
• PubChem CID: 159608553
• Molecular Formula: C29H34N2O8
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.23
• IUPAC Name: [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)C(C)CN)c(OC)c2)ccc1OC(=O)C(C)CN
• InChI: InChI=1S/C29H34N2O8/c1-18(16-30)28(34)38-24-11-7-20(13-26(24)36-3)5-9-22(32)15-23(33)10-6-21-8-12-25(27(14-21)37-4)39-29(35)19(2)17-31/h5-14,18-19H,15-17,30-31H2,1-4H3/b9-5+,10-6+
• InChIKey: RJMRFDLWEJDIMG-NXZHAISVSA-N
• XLogP: 2.96
• TPSA: 157.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate?

The IUPAC name of [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate (CID 159608553) is [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate.

What is the SMILES notation for [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate?

The canonical SMILES for [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)C(C)CN)c(OC)c2)ccc1OC(=O)C(C)CN.

What is the InChIKey of [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate?

The InChIKey is RJMRFDLWEJDIMG-NXZHAISVSA-N. The full InChI is InChI=1S/C29H34N2O8/c1-18(16-30)28(34)38-24-11-7-20(13-26(24)36-3)5-9-22(32)15-23(33)10-6-21-8-12-25(27(14-21)37-4)39-29(35)19(2)17-31/h5-14,18-19H,15-17,30-31H2,1-4H3/b9-5+,10-6+.

What are the key properties of [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate?

[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate has a molecular weight of 538.60 g/mol, XLogP of 2.96, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate is sourced from PubChem (CID 159608553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).