[2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate

C36H52N2O9 — CID 159554582

About [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate

[2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate (PubChem CID 159554582) has the molecular formula C36H52N2O9 and a molecular weight of 656.82 g/mol. Its IUPAC name is [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate.

Molecular Properties

• Compound Name: [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate
• PubChem CID: 159554582
• Molecular Formula: C36H52N2O9
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.37
• IUPAC Name: [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate
• SMILES: C=CC(=O)CCCCOCC(COCCCCC(=O)C=C)(COCCCNC(=O)C=C)COC(=O)c1ccccc1C(=O)CCCN
• InChI: InChI=1S/C36H52N2O9/c1-4-29(39)15-9-11-22-44-25-36(26-45-23-12-10-16-30(40)5-2,27-46-24-14-21-38-34(42)6-3)28-47-35(43)32-18-8-7-17-31(32)33(41)19-13-20-37/h4-8,17-18H,1-3,9-16,19-28,37H2,(H,38,42)
• InChIKey: PSLWVTNBVYCNSQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 160.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate?

The IUPAC name of [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate (CID 159554582) is [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate.

What is the SMILES notation for [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate?

The canonical SMILES for [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate is C=CC(=O)CCCCOCC(COCCCCC(=O)C=C)(COCCCNC(=O)C=C)COC(=O)c1ccccc1C(=O)CCCN.

What is the InChIKey of [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate?

The InChIKey is PSLWVTNBVYCNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O9/c1-4-29(39)15-9-11-22-44-25-36(26-45-23-12-10-16-30(40)5-2,27-46-24-14-21-38-34(42)6-3)28-47-35(43)32-18-8-7-17-31(32)33(41)19-13-20-37/h4-8,17-18H,1-3,9-16,19-28,37H2,(H,38,42).

What are the key properties of [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate?

[2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate has a molecular weight of 656.82 g/mol, XLogP of 4.34, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]propyl] 2-(4-aminobutanoyl)benzoate is sourced from PubChem (CID 159554582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).