hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate

C42H81N7O8 — CID 159102873

About hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate

hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate (PubChem CID 159102873) has the molecular formula C42H81N7O8 and a molecular weight of 812.15 g/mol. Its IUPAC name is hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate.

Molecular Properties

• Compound Name: hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate
• PubChem CID: 159102873
• Molecular Formula: C42H81N7O8
• Molecular Weight: 812.15 g/mol
• Exact Mass: 811.61
• IUPAC Name: hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate
• SMILES: CCCCCCOC(=O)CNCCNCCNC(=O)CC(CC(C)(C)C(=O)CC(CC)C(=O)NCCNCCNCC(=O)OCCCCCC)C(=O)NCCCC
• InChI: InChI=1S/C42H81N7O8/c1-7-11-14-16-27-56-38(52)32-45-21-19-43-23-25-47-37(51)30-35(41(55)48-18-13-9-3)31-42(5,6)36(50)29-34(10-4)40(54)49-26-24-44-20-22-46-33-39(53)57-28-17-15-12-8-2/h34-35,43-46H,7-33H2,1-6H3,(H,47,51)(H,48,55)(H,49,54)
• InChIKey: LVAJZMISALENSE-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 205.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.15
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate?

The IUPAC name of hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate (CID 159102873) is hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate.

What is the SMILES notation for hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate?

The canonical SMILES for hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate is CCCCCCOC(=O)CNCCNCCNC(=O)CC(CC(C)(C)C(=O)CC(CC)C(=O)NCCNCCNCC(=O)OCCCCCC)C(=O)NCCCC.

What is the InChIKey of hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate?

The InChIKey is LVAJZMISALENSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81N7O8/c1-7-11-14-16-27-56-38(52)32-45-21-19-43-23-25-47-37(51)30-35(41(55)48-18-13-9-3)31-42(5,6)36(50)29-34(10-4)40(54)49-26-24-44-20-22-46-33-39(53)57-28-17-15-12-8-2/h34-35,43-46H,7-33H2,1-6H3,(H,47,51)(H,48,55)(H,49,54).

What are the key properties of hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate?

hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate has a molecular weight of 812.15 g/mol, XLogP of 3.15, 39 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[2-[2-[[3-(butylcarbamoyl)-8-[2-[2-[(2-hexoxy-2-oxoethyl)amino]ethylamino]ethylcarbamoyl]-5,5-dimethyl-6-oxodecanoyl]amino]ethylamino]ethylamino]acetate is sourced from PubChem (CID 159102873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).