1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate

C64H57N3O12 — CID 176768035

About 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate

1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768035) has the molecular formula C64H57N3O12 and a molecular weight of 1060.17 g/mol. Its IUPAC name is 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 176768035
• Molecular Formula: C64H57N3O12
• Molecular Weight: 1060.17 g/mol
• Exact Mass: 1059.39
• IUPAC Name: 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: CCN(C(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3/C=C/C(=O)c3ccccc3)CC2)cc1)c1ccc(OC(=O)c2ccc(N(C)C(=O)c3ccc(C(=O)N(C)c4ccc(C(C)=O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C64H57N3O12/c1-6-67(53-31-35-55(36-32-53)78-63(74)49-22-29-52(30-23-49)66(4)60(71)45-14-12-44(13-15-45)59(70)65(3)51-27-20-42(21-28-51)41(2)68)61(72)46-24-33-54(34-25-46)77-62(73)47-16-18-48(19-17-47)64(75)79-58-39-37-56(76-5)40-50(58)26-38-57(69)43-10-8-7-9-11-43/h7-15,20-40,47-48H,6,16-19H2,1-5H3/b38-26+
• InChIKey: VBFPJUSDEMDAHY-DZTJYMNTSA-N
• XLogP: 11.55
• TPSA: 183.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.17
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 176768035) is 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate is CCN(C(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3/C=C/C(=O)c3ccccc3)CC2)cc1)c1ccc(OC(=O)c2ccc(N(C)C(=O)c3ccc(C(=O)N(C)c4ccc(C(C)=O)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is VBFPJUSDEMDAHY-DZTJYMNTSA-N. The full InChI is InChI=1S/C64H57N3O12/c1-6-67(53-31-35-55(36-32-53)78-63(74)49-22-29-52(30-23-49)66(4)60(71)45-14-12-44(13-15-45)59(70)65(3)51-27-20-42(21-28-51)41(2)68)61(72)46-24-33-54(34-25-46)77-62(73)47-16-18-48(19-17-47)64(75)79-58-39-37-56(76-5)40-50(58)26-38-57(69)43-10-8-7-9-11-43/h7-15,20-40,47-48H,6,16-19H2,1-5H3/b38-26+.

What are the key properties of 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?

1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1060.17 g/mol, XLogP of 11.55, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).