[2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

C28H42N2O12 — CID 121441383

About [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 121441383) has the molecular formula C28H42N2O12 and a molecular weight of 598.65 g/mol. Its IUPAC name is [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
• PubChem CID: 121441383
• Molecular Formula: C28H42N2O12
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.27
• IUPAC Name: [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)C=C)NCOC(CO)CCCCOC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C28H42N2O12/c1-7-22(32)38-16-27(5,17-39-23(33)8-2)29-20-42-21(15-31)13-11-12-14-37-26(36)30-28(6,18-40-24(34)9-3)19-41-25(35)10-4/h7-10,21,29,31H,1-4,11-20H2,5-6H3,(H,30,36)
• InChIKey: CHDLLXLUOURGDC-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 185.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The IUPAC name of [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 121441383) is [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

What is the SMILES notation for [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The canonical SMILES for [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NCOC(CO)CCCCOC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The InChIKey is CHDLLXLUOURGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O12/c1-7-22(32)38-16-27(5,17-39-23(33)8-2)29-20-42-21(15-31)13-11-12-14-37-26(36)30-28(6,18-40-24(34)9-3)19-41-25(35)10-4/h7-10,21,29,31H,1-4,11-20H2,5-6H3,(H,30,36).

What are the key properties of [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

[2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 598.65 g/mol, XLogP of 1.24, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 121441383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).