[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate

C34H48N2O8 — CID 59119894

About [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate

[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 59119894) has the molecular formula C34H48N2O8 and a molecular weight of 612.76 g/mol. Its IUPAC name is [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
• PubChem CID: 59119894
• Molecular Formula: C34H48N2O8
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.34
• IUPAC Name: [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC12CC3CC(CC(OC(=O)NCCCCNC(=O)OC45CC6CC(C4)CC(OC(=O)C(=C)C)(C6)C5)(C3)C1)C2
• InChI: InChI=1S/C34H48N2O8/c1-21(2)27(37)41-31-11-23-9-24(12-31)16-33(15-23,19-31)43-29(39)35-7-5-6-8-36-30(40)44-34-17-25-10-26(18-34)14-32(13-25,20-34)42-28(38)22(3)4/h23-26H,1,3,5-20H2,2,4H3,(H,35,39)(H,36,40)
• InChIKey: NDYQGJFRSQMOBS-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	5.64
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate (CID 59119894) is [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(OC(=O)NCCCCNC(=O)OC45CC6CC(C4)CC(OC(=O)C(=C)C)(C6)C5)(C3)C1)C2.

What is the InChIKey of [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate?

The InChIKey is NDYQGJFRSQMOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O8/c1-21(2)27(37)41-31-11-23-9-24(12-31)16-33(15-23,19-31)43-29(39)35-7-5-6-8-36-30(40)44-34-17-25-10-26(18-34)14-32(13-25,20-34)42-28(38)22(3)4/h23-26H,1,3,5-20H2,2,4H3,(H,35,39)(H,36,40).

What are the key properties of [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate?

[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 612.76 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59119894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).