[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

C29H42N2O12 — CID 144517457

About [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (PubChem CID 144517457) has the molecular formula C29H42N2O12 and a molecular weight of 610.66 g/mol. Its IUPAC name is [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
• PubChem CID: 144517457
• Molecular Formula: C29H42N2O12
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.27
• IUPAC Name: [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NCCCCCCNC1OC1OC(COC(=O)C=C)COC(=O)C(=C)C
• InChI: InChI=1S/C29H42N2O12/c1-7-23(32)37-15-21(17-39-26(34)19(3)4)41-28-25(43-28)30-13-11-9-10-12-14-31-29(36)42-22(16-38-24(33)8-2)18-40-27(35)20(5)6/h7-8,21-22,25,28,30H,1-3,5,9-18H2,4,6H3,(H,31,36)
• InChIKey: OHNXRCWWCSHULK-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 177.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (CID 144517457) is [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is C=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NCCCCCCNC1OC1OC(COC(=O)C=C)COC(=O)C(=C)C.

What is the InChIKey of [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?

The InChIKey is OHNXRCWWCSHULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O12/c1-7-23(32)37-15-21(17-39-26(34)19(3)4)41-28-25(43-28)30-13-11-9-10-12-14-31-29(36)42-22(16-38-24(33)8-2)18-40-27(35)20(5)6/h7-8,21-22,25,28,30H,1-3,5,9-18H2,4,6H3,(H,31,36).

What are the key properties of [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?

[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate has a molecular weight of 610.66 g/mol, XLogP of 2.00, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 144517457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).