[2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

C28H42N4O12 — CID 59460229

About [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 59460229) has the molecular formula C28H42N4O12 and a molecular weight of 626.66 g/mol. Its IUPAC name is [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
• PubChem CID: 59460229
• Molecular Formula: C28H42N4O12
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.28
• IUPAC Name: [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NCCOCCOCCNC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C28H42N4O12/c1-7-21(33)41-17-27(5,18-42-22(34)8-2)31-25(37)29-11-13-39-15-16-40-14-12-30-26(38)32-28(6,19-43-23(35)9-3)20-44-24(36)10-4/h7-10H,1-4,11-20H2,5-6H3,(H2,29,31,37)(H2,30,32,38)
• InChIKey: UOMNSTLXKHOIQJ-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 205.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

The IUPAC name of [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 59460229) is [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.

What is the SMILES notation for [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

The canonical SMILES for [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NCCOCCOCCNC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

The InChIKey is UOMNSTLXKHOIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O12/c1-7-21(33)41-17-27(5,18-42-22(34)8-2)31-25(37)29-11-13-39-15-16-40-14-12-30-26(38)32-28(6,19-43-23(35)9-3)20-44-24(36)10-4/h7-10H,1-4,11-20H2,5-6H3,(H2,29,31,37)(H2,30,32,38).

What are the key properties of [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

[2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 626.66 g/mol, XLogP of 0.05, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 59460229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).