N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide

C42H84N6O4 — CID 10010617

About N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide

N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide (PubChem CID 10010617) has the molecular formula C42H84N6O4 and a molecular weight of 737.17 g/mol. Its IUPAC name is N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
• PubChem CID: 10010617
• Molecular Formula: C42H84N6O4
• Molecular Weight: 737.17 g/mol
• Exact Mass: 736.66
• IUPAC Name: N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCNC(=O)C(CCCCN)NC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C42H84N6O4/c1-3-5-7-9-11-13-15-17-21-31-39(49)47-37(29-23-25-33-43)41(51)45-35-27-19-20-28-36-46-42(52)38(30-24-26-34-44)48-40(50)32-22-18-16-14-12-10-8-6-4-2/h37-38H,3-36,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)
• InChIKey: JOPSUQYPTXUIGE-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 168.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.17
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide?

The IUPAC name of N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide (CID 10010617) is N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide.

What is the SMILES notation for N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide?

The canonical SMILES for N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCNC(=O)C(CCCCN)NC(=O)CCCCCCCCCCC.

What is the InChIKey of N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide?

The InChIKey is JOPSUQYPTXUIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N6O4/c1-3-5-7-9-11-13-15-17-21-31-39(49)47-37(29-23-25-33-43)41(51)45-35-27-19-20-28-36-46-42(52)38(30-24-26-34-44)48-40(50)32-22-18-16-14-12-10-8-6-4-2/h37-38H,3-36,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50).

What are the key properties of N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide?

N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide has a molecular weight of 737.17 g/mol, XLogP of 7.85, 39 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide is sourced from PubChem (CID 10010617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).