1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide

C69H115N7O13S — CID 170010375

About 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide

1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide (PubChem CID 170010375) has the molecular formula C69H115N7O13S and a molecular weight of 1282.78 g/mol. Its IUPAC name is 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide
• PubChem CID: 170010375
• Molecular Formula: C69H115N7O13S
• Molecular Weight: 1282.78 g/mol
• Exact Mass: 1281.83
• IUPAC Name: 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide
• SMILES: CCCCCCCCC(CCCCCC)C(=O)NCCOCCNC(=O)c1cc(OCCCC(=O)NCCOCCOCCOCCOc2ccc(-c3nnc(SC)o3)cc2)cc(C(=O)NCCOCCNC(=O)C(CCCCCC)CCCCCCCC)c1
• InChI: InChI=1S/C69H115N7O13S/c1-6-10-14-18-20-24-29-56(27-22-16-12-8-3)64(78)71-37-43-82-45-39-73-66(80)59-53-60(67(81)74-40-46-83-44-38-72-65(79)57(28-23-17-13-9-4)30-25-21-19-15-11-7-2)55-62(54-59)87-41-26-31-63(77)70-36-42-84-47-48-85-49-50-86-51-52-88-61-34-32-58(33-35-61)68-75-76-69(89-68)90-5/h32-35,53-57H,6-31,36-52H2,1-5H3,(H,70,77)(H,71,78)(H,72,79)(H,73,80)(H,74,81)
• InChIKey: GFOJPUZCBQQRDH-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 249.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 60
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.78
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide (CID 170010375) is 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide is CCCCCCCCC(CCCCCC)C(=O)NCCOCCNC(=O)c1cc(OCCCC(=O)NCCOCCOCCOCCOc2ccc(-c3nnc(SC)o3)cc2)cc(C(=O)NCCOCCNC(=O)C(CCCCCC)CCCCCCCC)c1.

What is the InChIKey of 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide?

The InChIKey is GFOJPUZCBQQRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H115N7O13S/c1-6-10-14-18-20-24-29-56(27-22-16-12-8-3)64(78)71-37-43-82-45-39-73-66(80)59-53-60(67(81)74-40-46-83-44-38-72-65(79)57(28-23-17-13-9-4)30-25-21-19-15-11-7-2)55-62(54-59)87-41-26-31-63(77)70-36-42-84-47-48-85-49-50-86-51-52-88-61-34-32-58(33-35-61)68-75-76-69(89-68)90-5/h32-35,53-57H,6-31,36-52H2,1-5H3,(H,70,77)(H,71,78)(H,72,79)(H,73,80)(H,74,81).

What are the key properties of 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide?

1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide has a molecular weight of 1282.78 g/mol, XLogP of 12.26, 60 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide is sourced from PubChem (CID 170010375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).