N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate

C117H227N21O18 — CID 167685589

About N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate

N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate (PubChem CID 167685589) has the molecular formula C117H227N21O18 and a molecular weight of 2216.23 g/mol. Its IUPAC name is N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate.

Molecular Properties

• Compound Name: N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate
• PubChem CID: 167685589
• Molecular Formula: C117H227N21O18
• Molecular Weight: 2216.23 g/mol
• Exact Mass: 2214.75
• IUPAC Name: N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate
• SMILES: CCCCCCOC(=O)CC(CC)C(=O)C(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCNCCN)C(=O)CNCCCC)C(=O)NCCNCCN.CCCCNCC(=O)C(CC(=O)NCCNCCN)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC)CC(=O)CCCC)C(=O)NCCNCCN.CCCCNCC(=O)C(CC(=O)NCCNCCN)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC)CCCC)C(=O)NCCNCCN
• InChI: InChI=1S/C41H79N7O7.C39H75N7O6.C37H73N7O5/c1-8-11-13-14-24-55-37(52)27-31(10-3)38(53)41(6,7)29-33(39(54)48-23-21-45-19-16-43)25-35(50)40(4,5)28-32(34(49)30-46-17-12-9-2)26-36(51)47-22-20-44-18-15-42;1-8-11-13-32(47)23-29(10-3)36(51)39(6,7)27-31(37(52)46-22-20-43-18-15-41)24-34(49)38(4,5)26-30(33(48)28-44-16-12-9-2)25-35(50)45-21-19-42-17-14-40;1-8-11-13-28(10-3)34(48)37(6,7)26-30(35(49)44-22-20-41-18-15-39)23-32(46)36(4,5)25-29(31(45)27-42-16-12-9-2)24-33(47)43-21-19-40-17-14-38/h31-33,44-46H,8-30,42-43H2,1-7H3,(H,47,51)(H,48,54);29-31,42-44H,8-28,40-41H2,1-7H3,(H,45,50)(H,46,52);28-30,40-42H,8-27,38-39H2,1-7H3,(H,43,47)(H,44,49)
• InChIKey: WDXXYYJVBAJXCY-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 635.99 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 102
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2216.23
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate?

The IUPAC name of N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate (CID 167685589) is N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate.

What is the SMILES notation for N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate?

The canonical SMILES for N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate is CCCCCCOC(=O)CC(CC)C(=O)C(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCNCCN)C(=O)CNCCCC)C(=O)NCCNCCN.CCCCNCC(=O)C(CC(=O)NCCNCCN)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC)CC(=O)CCCC)C(=O)NCCNCCN.CCCCNCC(=O)C(CC(=O)NCCNCCN)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC)CCCC)C(=O)NCCNCCN.

What is the InChIKey of N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate?

The InChIKey is WDXXYYJVBAJXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79N7O7.C39H75N7O6.C37H73N7O5/c1-8-11-13-14-24-55-37(52)27-31(10-3)38(53)41(6,7)29-33(39(54)48-23-21-45-19-16-43)25-35(50)40(4,5)28-32(34(49)30-46-17-12-9-2)26-36(51)47-22-20-44-18-15-42;1-8-11-13-32(47)23-29(10-3)36(51)39(6,7)27-31(37(52)46-22-20-43-18-15-41)24-34(49)38(4,5)26-30(33(48)28-44-16-12-9-2)25-35(50)45-21-19-42-17-14-40;1-8-11-13-28(10-3)34(48)37(6,7)26-30(35(49)44-22-20-41-18-15-39)23-32(46)36(4,5)25-29(31(45)27-42-16-12-9-2)24-33(47)43-21-19-40-17-14-38/h31-33,44-46H,8-30,42-43H2,1-7H3,(H,47,51)(H,48,54);29-31,42-44H,8-28,40-41H2,1-7H3,(H,45,50)(H,46,52);28-30,40-42H,8-27,38-39H2,1-7H3,(H,43,47)(H,44,49).

What are the key properties of N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate?

N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate has a molecular weight of 2216.23 g/mol, XLogP of 7.70, 102 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate is sourced from PubChem (CID 167685589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).