[4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate

C37H38Cl4N2O12 — CID 146983285

About [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate

[4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate (PubChem CID 146983285) has the molecular formula C37H38Cl4N2O12 and a molecular weight of 844.52 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate
• PubChem CID: 146983285
• Molecular Formula: C37H38Cl4N2O12
• Molecular Weight: 844.52 g/mol
• Exact Mass: 842.12
• IUPAC Name: [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@H](CCC(N)=O)CC(=O)C(Cl)Cl)c(OC)c2)ccc1OC(=O)[C@H](CCC(N)=O)CC(=O)C(Cl)Cl
• InChI: InChI=1S/C37H38Cl4N2O12/c1-52-30-15-20(5-11-28(30)54-36(50)22(7-13-32(42)48)17-26(46)34(38)39)3-9-24(44)19-25(45)10-4-21-6-12-29(31(16-21)53-2)55-37(51)23(8-14-33(43)49)18-27(47)35(40)41/h3-6,9-12,15-16,22-23,34-35H,7-8,13-14,17-19H2,1-2H3,(H2,42,48)(H2,43,49)/b9-3+,10-4+/t22-,23-/m1/s1
• InChIKey: AOSWGVYVBIXYDO-FBOMQPRVSA-N
• XLogP: 5.06
• TPSA: 225.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate?

The IUPAC name of [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate (CID 146983285) is [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate.

What is the SMILES notation for [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate?

The canonical SMILES for [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@H](CCC(N)=O)CC(=O)C(Cl)Cl)c(OC)c2)ccc1OC(=O)[C@H](CCC(N)=O)CC(=O)C(Cl)Cl.

What is the InChIKey of [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate?

The InChIKey is AOSWGVYVBIXYDO-FBOMQPRVSA-N. The full InChI is InChI=1S/C37H38Cl4N2O12/c1-52-30-15-20(5-11-28(30)54-36(50)22(7-13-32(42)48)17-26(46)34(38)39)3-9-24(44)19-25(45)10-4-21-6-12-29(31(16-21)53-2)55-37(51)23(8-14-33(43)49)18-27(47)35(40)41/h3-6,9-12,15-16,22-23,34-35H,7-8,13-14,17-19H2,1-2H3,(H2,42,48)(H2,43,49)/b9-3+,10-4+/t22-,23-/m1/s1.

What are the key properties of [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate?

[4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate has a molecular weight of 844.52 g/mol, XLogP of 5.06, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate is sourced from PubChem (CID 146983285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).