[4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate

C35H38Cl4N2O10 — CID 134452184

About [4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate

[4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate (PubChem CID 134452184) has the molecular formula C35H38Cl4N2O10 and a molecular weight of 788.50 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate
• PubChem CID: 134452184
• Molecular Formula: C35H38Cl4N2O10
• Molecular Weight: 788.50 g/mol
• Exact Mass: 786.13
• IUPAC Name: [4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@@H](NC(=O)C(Cl)Cl)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](NC(=O)C(Cl)Cl)C(C)C
• InChI: InChI=1S/C35H38Cl4N2O10/c1-18(2)28(40-32(44)30(36)37)34(46)50-24-13-9-20(15-26(24)48-5)7-11-22(42)17-23(43)12-8-21-10-14-25(27(16-21)49-6)51-35(47)29(19(3)4)41-33(45)31(38)39/h7-16,18-19,28-31H,17H2,1-6H3,(H,40,44)(H,41,45)/b11-7+,12-8+/t28-,29-/m0/s1
• InChIKey: SVZUYNYQNIQQMI-ILTOYGKPSA-N
• XLogP: 5.66
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.50
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate?

The IUPAC name of [4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate (CID 134452184) is [4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate.

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

The canonical SMILES for [4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@@H](NC(=O)C(Cl)Cl)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](NC(=O)C(Cl)Cl)C(C)C.

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

The InChIKey is SVZUYNYQNIQQMI-ILTOYGKPSA-N. The full InChI is InChI=1S/C35H38Cl4N2O10/c1-18(2)28(40-32(44)30(36)37)34(46)50-24-13-9-20(15-26(24)48-5)7-11-22(42)17-23(43)12-8-21-10-14-25(27(16-21)49-6)51-35(47)29(19(3)4)41-33(45)31(38)39/h7-16,18-19,28-31H,17H2,1-6H3,(H,40,44)(H,41,45)/b11-7+,12-8+/t28-,29-/m0/s1.

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

[4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate has a molecular weight of 788.50 g/mol, XLogP of 5.66, 18 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-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 134452184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).