3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate

C89H159N3O7 — CID 177270174

About 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate

3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate (PubChem CID 177270174) has the molecular formula C89H159N3O7 and a molecular weight of 1383.26 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate
• PubChem CID: 177270174
• Molecular Formula: C89H159N3O7
• Molecular Weight: 1383.26 g/mol
• Exact Mass: 1382.22
• IUPAC Name: 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)NCCCCC(NC(=O)OC(CCCCCCCC/C=C/C/C=C/CCCCC)CCCCCCCC/C=C/C/C=C/CCCCC)C(=O)OCCCN1CCOCC1
• InChI: InChI=1S/C89H159N3O7/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72-84(73-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)98-88(94)90-77-70-69-76-86(87(93)97-81-71-78-92-79-82-96-83-80-92)91-89(95)99-85(74-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40,84-86H,5-20,29-32,41-83H2,1-4H3,(H,90,94)(H,91,95)/b25-21+,26-22+,27-23+,28-24+,37-33+,38-34+,39-35+,40-36+
• InChIKey: HSYLJLHFQUZHPD-VFCGWICASA-N
• XLogP: 26.79
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 73
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1383.26
LogP ≤ 5	26.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate?

The IUPAC name of 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate (CID 177270174) is 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate.

What is the SMILES notation for 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate?

The canonical SMILES for 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate is CCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)NCCCCC(NC(=O)OC(CCCCCCCC/C=C/C/C=C/CCCCC)CCCCCCCC/C=C/C/C=C/CCCCC)C(=O)OCCCN1CCOCC1.

What is the InChIKey of 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate?

The InChIKey is HSYLJLHFQUZHPD-VFCGWICASA-N. The full InChI is InChI=1S/C89H159N3O7/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72-84(73-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)98-88(94)90-77-70-69-76-86(87(93)97-81-71-78-92-79-82-96-83-80-92)91-89(95)99-85(74-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40,84-86H,5-20,29-32,41-83H2,1-4H3,(H,90,94)(H,91,95)/b25-21+,26-22+,27-23+,28-24+,37-33+,38-34+,39-35+,40-36+.

What are the key properties of 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate?

3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate has a molecular weight of 1383.26 g/mol, XLogP of 26.79, 73 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate is sourced from PubChem (CID 177270174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).