[2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

C67H108N6O28 — CID 126493099

About [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

[2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (PubChem CID 126493099) has the molecular formula C67H108N6O28 and a molecular weight of 1445.61 g/mol. Its IUPAC name is [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
• PubChem CID: 126493099
• Molecular Formula: C67H108N6O28
• Molecular Weight: 1445.61 g/mol
• Exact Mass: 1444.72
• IUPAC Name: [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(COC(=O)C=C)COC(=O)C(=C)C)c(=O)n(CCCCCCNC(=O)OC(COC(=O)C=C)COC(=O)C(=C)C)c1=O
• InChI: InChI=1S/C67H108N6O28/c1-8-57(74)94-47-45-92-43-41-90-39-37-88-35-33-86-31-29-85-30-32-87-34-36-89-38-40-91-42-44-93-46-48-95-62(79)68-23-17-11-14-20-26-71-65(82)72(27-21-15-12-18-24-69-63(80)100-55(49-96-58(75)9-2)51-98-60(77)53(4)5)67(84)73(66(71)83)28-22-16-13-19-25-70-64(81)101-56(50-97-59(76)10-3)52-99-61(78)54(6)7/h8-10,55-56H,1-4,6,11-52H2,5,7H3,(H,68,79)(H,69,80)(H,70,81)
• InChIKey: UCHKHOZJYRZJMQ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 395.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 66
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1445.61
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (CID 126493099) is [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(COC(=O)C=C)COC(=O)C(=C)C)c(=O)n(CCCCCCNC(=O)OC(COC(=O)C=C)COC(=O)C(=C)C)c1=O.

What is the InChIKey of [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?

The InChIKey is UCHKHOZJYRZJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H108N6O28/c1-8-57(74)94-47-45-92-43-41-90-39-37-88-35-33-86-31-29-85-30-32-87-34-36-89-38-40-91-42-44-93-46-48-95-62(79)68-23-17-11-14-20-26-71-65(82)72(27-21-15-12-18-24-69-63(80)100-55(49-96-58(75)9-2)51-98-60(77)53(4)5)67(84)73(66(71)83)28-22-16-13-19-25-70-64(81)101-56(50-97-59(76)10-3)52-99-61(78)54(6)7/h8-10,55-56H,1-4,6,11-52H2,5,7H3,(H,68,79)(H,69,80)(H,70,81).

What are the key properties of [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?

[2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate has a molecular weight of 1445.61 g/mol, XLogP of 3.34, 66 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126493099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).