3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one

C40H79N13O2 — CID 21055533

About 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one

3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one (PubChem CID 21055533) has the molecular formula C40H79N13O2 and a molecular weight of 774.16 g/mol. Its IUPAC name is 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one.

Molecular Properties

• Compound Name: 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
• PubChem CID: 21055533
• Molecular Formula: C40H79N13O2
• Molecular Weight: 774.16 g/mol
• Exact Mass: 773.65
• IUPAC Name: 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
• SMILES: CNCCCN(C)CCN(C)CCCNc1nc(NC(C)(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)nc(NC(C)(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)n1
• InChI: InChI=1S/C40H79N13O2/c1-35(2,26-52-28-37(5,6)50(16)39(9,10)30(52)54)46-33-43-32(42-21-19-23-49(15)25-24-48(14)22-18-20-41-13)44-34(45-33)47-36(3,4)27-53-29-38(7,8)51(17)40(11,12)31(53)55/h41H,18-29H2,1-17H3,(H3,42,43,44,45,46,47)
• InChIKey: JEMLHFDIBCUAIE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 140.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.16
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?

The IUPAC name of 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one (CID 21055533) is 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one.

What is the SMILES notation for 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?

The canonical SMILES for 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one is CNCCCN(C)CCN(C)CCCNc1nc(NC(C)(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)nc(NC(C)(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)n1.

What is the InChIKey of 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?

The InChIKey is JEMLHFDIBCUAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N13O2/c1-35(2,26-52-28-37(5,6)50(16)39(9,10)30(52)54)46-33-43-32(42-21-19-23-49(15)25-24-48(14)22-18-20-41-13)44-34(45-33)47-36(3,4)27-53-29-38(7,8)51(17)40(11,12)31(53)55/h41H,18-29H2,1-17H3,(H3,42,43,44,45,46,47).

What are the key properties of 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?

3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one has a molecular weight of 774.16 g/mol, XLogP of 3.19, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one is sourced from PubChem (CID 21055533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).