1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide

C58H116N14O8 — CID 167550295

About 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide

1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide (PubChem CID 167550295) has the molecular formula C58H116N14O8 and a molecular weight of 1137.66 g/mol. Its IUPAC name is 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide
• PubChem CID: 167550295
• Molecular Formula: C58H116N14O8
• Molecular Weight: 1137.66 g/mol
• Exact Mass: 1136.91
• IUPAC Name: 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide
• SMILES: CCCCCCNC(=O)CC(NC(=O)CC(CC)C(=O)NCCCCCC)C(=O)CC(CC(=O)CC(CC(=O)NCCN(C)CCN(C)CCN(C)CCN)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CCN(C)CCN
• InChI: InChI=1S/C58H116N14O8/c1-11-15-18-20-25-61-54(76)46-51(66-55(77)44-47(14-4)56(78)64-26-21-19-16-12-2)52(74)43-48(57(79)65-28-32-70(8)36-40-72(10)38-34-68(6)30-23-60)41-50(73)42-49(58(80)63-24-17-13-3)45-53(75)62-27-31-69(7)35-39-71(9)37-33-67(5)29-22-59/h47-49,51H,11-46,59-60H2,1-10H3,(H,61,76)(H,62,75)(H,63,80)(H,64,78)(H,65,79)(H,66,77)
• InChIKey: VMDNHVOWEKDYAL-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 280.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 53
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.66
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	8
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,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide?

The IUPAC name of 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide (CID 167550295) is 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide.

What is the SMILES notation for 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide?

The canonical SMILES for 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide is CCCCCCNC(=O)CC(NC(=O)CC(CC)C(=O)NCCCCCC)C(=O)CC(CC(=O)CC(CC(=O)NCCN(C)CCN(C)CCN(C)CCN)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CCN(C)CCN.

What is the InChIKey of 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide?

The InChIKey is VMDNHVOWEKDYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H116N14O8/c1-11-15-18-20-25-61-54(76)46-51(66-55(77)44-47(14-4)56(78)64-26-21-19-16-12-2)52(74)43-48(57(79)65-28-32-70(8)36-40-72(10)38-34-68(6)30-23-60)41-50(73)42-49(58(80)63-24-17-13-3)45-53(75)62-27-31-69(7)35-39-71(9)37-33-67(5)29-22-59/h47-49,51H,11-46,59-60H2,1-10H3,(H,61,76)(H,62,75)(H,63,80)(H,64,78)(H,65,79)(H,66,77).

What are the key properties of 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide?

1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide has a molecular weight of 1137.66 g/mol, XLogP of 1.26, 53 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide is sourced from PubChem (CID 167550295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).