4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane

C38H77N7O6 — CID 166081986

About 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane

4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane (PubChem CID 166081986) has the molecular formula C38H77N7O6 and a molecular weight of 728.08 g/mol. Its IUPAC name is 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane.

Molecular Properties

• Compound Name: 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
• PubChem CID: 166081986
• Molecular Formula: C38H77N7O6
• Molecular Weight: 728.08 g/mol
• Exact Mass: 727.59
• IUPAC Name: 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
• SMILES: CC.CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC
• InChI: InChI=1S/C36H71N7O6.C2H6/c1-3-4-5-6-7-8-9-10-13-22-32(44)40-27-18-11-12-19-28-41-34(47)31(23-24-33(45)46)43-36(49)30(21-15-17-26-38)42-35(48)29(39-2)20-14-16-25-37;1-2/h29-31,39H,3-28,37-38H2,1-2H3,(H,40,44)(H,41,47)(H,42,48)(H,43,49)(H,45,46);1-2H3
• InChIKey: HAMOTMJGHGTGDL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 217.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.08
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane?

The IUPAC name of 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane (CID 166081986) is 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane.

What is the SMILES notation for 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane?

The canonical SMILES for 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane is CC.CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC.

What is the InChIKey of 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane?

The InChIKey is HAMOTMJGHGTGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N7O6.C2H6/c1-3-4-5-6-7-8-9-10-13-22-32(44)40-27-18-11-12-19-28-41-34(47)31(23-24-33(45)46)43-36(49)30(21-15-17-26-38)42-35(48)29(39-2)20-14-16-25-37;1-2/h29-31,39H,3-28,37-38H2,1-2H3,(H,40,44)(H,41,47)(H,42,48)(H,43,49)(H,45,46);1-2H3.

What are the key properties of 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane?

4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane has a molecular weight of 728.08 g/mol, XLogP of 4.41, 34 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane is sourced from PubChem (CID 166081986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).