N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane

C42H88N6O3 — CID 160701785

About N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane

N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane (PubChem CID 160701785) has the molecular formula C42H88N6O3 and a molecular weight of 725.20 g/mol. Its IUPAC name is N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane.

Molecular Properties

• Compound Name: N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane
• PubChem CID: 160701785
• Molecular Formula: C42H88N6O3
• Molecular Weight: 725.20 g/mol
• Exact Mass: 724.69
• IUPAC Name: N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane
• SMILES: C.CCCCCCCCCCCC(=O)N(CCCCN(CCCNC(=O)[C@@H](N)CCCCN)C(=O)CCCCCCCCCCC)CCCNC
• InChI: InChI=1S/C41H84N6O3.CH4/c1-4-6-8-10-12-14-16-18-20-29-39(48)46(36-26-32-44-3)34-24-25-35-47(37-27-33-45-41(50)38(43)28-22-23-31-42)40(49)30-21-19-17-15-13-11-9-7-5-2;/h38,44H,4-37,42-43H2,1-3H3,(H,45,50);1H4/t38-;/m0./s1
• InChIKey: RQSBBVQLIJZRGT-KYYDUREMSA-N
• XLogP: 8.47
• TPSA: 133.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.20
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	4
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-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane?

The IUPAC name of N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane (CID 160701785) is N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane.

What is the SMILES notation for N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane?

The canonical SMILES for N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane is C.CCCCCCCCCCCC(=O)N(CCCCN(CCCNC(=O)[C@@H](N)CCCCN)C(=O)CCCCCCCCCCC)CCCNC.

What is the InChIKey of N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane?

The InChIKey is RQSBBVQLIJZRGT-KYYDUREMSA-N. The full InChI is InChI=1S/C41H84N6O3.CH4/c1-4-6-8-10-12-14-16-18-20-29-39(48)46(36-26-32-44-3)34-24-25-35-47(37-27-33-45-41(50)38(43)28-22-23-31-42)40(49)30-21-19-17-15-13-11-9-7-5-2;/h38,44H,4-37,42-43H2,1-3H3,(H,45,50);1H4/t38-;/m0./s1.

What are the key properties of N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane?

N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane has a molecular weight of 725.20 g/mol, XLogP of 8.47, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane is sourced from PubChem (CID 160701785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).