[12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate

C34H65N7O7 — CID 167696178

About [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate

[12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate (PubChem CID 167696178) has the molecular formula C34H65N7O7 and a molecular weight of 683.94 g/mol. Its IUPAC name is [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate.

Molecular Properties

• Compound Name: [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate
• PubChem CID: 167696178
• Molecular Formula: C34H65N7O7
• Molecular Weight: 683.94 g/mol
• Exact Mass: 683.49
• IUPAC Name: [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate
• SMILES: CCCCCCCC(=O)OC(CC)C(=O)CC(CC(=O)CC(CC(=O)NCCNCCN)C(=O)NCCCC)C(=O)NCCNCCN
• InChI: InChI=1S/C34H65N7O7/c1-4-7-9-10-11-12-32(45)48-30(6-3)29(43)24-26(33(46)41-21-19-38-17-14-36)22-28(42)23-27(34(47)40-15-8-5-2)25-31(44)39-20-18-37-16-13-35/h26-27,30,37-38H,4-25,35-36H2,1-3H3,(H,39,44)(H,40,47)(H,41,46)
• InChIKey: GCGMWTHNONJPSC-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 223.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.94
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate?

The IUPAC name of [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate (CID 167696178) is [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate.

What is the SMILES notation for [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate?

The canonical SMILES for [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate is CCCCCCCC(=O)OC(CC)C(=O)CC(CC(=O)CC(CC(=O)NCCNCCN)C(=O)NCCCC)C(=O)NCCNCCN.

What is the InChIKey of [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate?

The InChIKey is GCGMWTHNONJPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N7O7/c1-4-7-9-10-11-12-32(45)48-30(6-3)29(43)24-26(33(46)41-21-19-38-17-14-36)22-28(42)23-27(34(47)40-15-8-5-2)25-31(44)39-20-18-37-16-13-35/h26-27,30,37-38H,4-25,35-36H2,1-3H3,(H,39,44)(H,40,47)(H,41,46).

What are the key properties of [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate?

[12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate has a molecular weight of 683.94 g/mol, XLogP of 0.85, 32 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate is sourced from PubChem (CID 167696178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).