[6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate

C41H67N7O8 — CID 157425233

About [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate

[6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate (PubChem CID 157425233) has the molecular formula C41H67N7O8 and a molecular weight of 786.03 g/mol. Its IUPAC name is [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate.

Molecular Properties

• Compound Name: [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate
• PubChem CID: 157425233
• Molecular Formula: C41H67N7O8
• Molecular Weight: 786.03 g/mol
• Exact Mass: 785.51
• IUPAC Name: [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate
• SMILES: CCC(CCCCCOC(=O)CCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1)CCCCOC(=O)NCCCCCCCC(=O)Cc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C41H67N7O8/c1-4-33(21-15-19-27-56-41(54)43-25-17-10-5-7-13-22-34(49)30-35-44-31(2)28-36(50)46-35)20-12-11-18-26-55-38(52)23-14-8-6-9-16-24-42-40(53)48-39-45-32(3)29-37(51)47-39/h28-29,33H,4-27,30H2,1-3H3,(H,43,54)(H,44,46,50)(H3,42,45,47,48,51,53)
• InChIKey: BPWNOOZNUVACFF-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 214.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.03
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate?

The IUPAC name of [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate (CID 157425233) is [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate.

What is the SMILES notation for [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate?

The canonical SMILES for [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate is CCC(CCCCCOC(=O)CCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1)CCCCOC(=O)NCCCCCCCC(=O)Cc1nc(C)cc(=O)[nH]1.

What is the InChIKey of [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate?

The InChIKey is BPWNOOZNUVACFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67N7O8/c1-4-33(21-15-19-27-56-41(54)43-25-17-10-5-7-13-22-34(49)30-35-44-31(2)28-36(50)46-35)20-12-11-18-26-55-38(52)23-14-8-6-9-16-24-42-40(53)48-39-45-32(3)29-37(51)47-39/h28-29,33H,4-27,30H2,1-3H3,(H,43,54)(H,44,46,50)(H3,42,45,47,48,51,53).

What are the key properties of [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate?

[6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate has a molecular weight of 786.03 g/mol, XLogP of 7.11, 31 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate is sourced from PubChem (CID 157425233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).