[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate

C45H77N3O3 — CID 176774202

About [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate (PubChem CID 176774202) has the molecular formula C45H77N3O3 and a molecular weight of 708.13 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

• Compound Name: [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate
• PubChem CID: 176774202
• Molecular Formula: C45H77N3O3
• Molecular Weight: 708.13 g/mol
• Exact Mass: 707.60
• IUPAC Name: [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)C(Cc1cnc[nH]1)NC(C)=O
• InChI: InChI=1S/C45H77N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(51-45(50)44(48-41(3)49)38-42-39-46-40-47-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-40,43-44H,4-11,16-17,22-38H2,1-3H3,(H,46,47)(H,48,49)/b14-12-,15-13-,20-18-,21-19-
• InChIKey: JWTKHSRLXQZETD-QYCRHRGJSA-N
• XLogP: 12.78
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.13
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate?

The IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate (CID 176774202) is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate.

What is the SMILES notation for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate?

The canonical SMILES for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)C(Cc1cnc[nH]1)NC(C)=O.

What is the InChIKey of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate?

The InChIKey is JWTKHSRLXQZETD-QYCRHRGJSA-N. The full InChI is InChI=1S/C45H77N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(51-45(50)44(48-41(3)49)38-42-39-46-40-47-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-40,43-44H,4-11,16-17,22-38H2,1-3H3,(H,46,47)(H,48,49)/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate?

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 708.13 g/mol, XLogP of 12.78, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 176774202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).