methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid

C26H43N5O8 — CID 144853507

About methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid

methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid (PubChem CID 144853507) has the molecular formula C26H43N5O8 and a molecular weight of 553.66 g/mol. Its IUPAC name is methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid.

Molecular Properties

• Compound Name: methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid
• PubChem CID: 144853507
• Molecular Formula: C26H43N5O8
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.31
• IUPAC Name: methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid
• SMILES: CCC(=O)O.CN.CNCc1cc2ccccc2n1CCC(=O)NCC(=O)NCCOCCOCCC(=O)O
• InChI: InChI=1S/C22H32N4O6.C3H6O2.CH5N/c1-23-15-18-14-17-4-2-3-5-19(17)26(18)9-6-20(27)25-16-21(28)24-8-11-32-13-12-31-10-7-22(29)30;1-2-3(4)5;1-2/h2-5,14,23H,6-13,15-16H2,1H3,(H,24,28)(H,25,27)(H,29,30);2H2,1H3,(H,4,5);2H2,1H3
• InChIKey: BYABQZDHHANMFY-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 194.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid?

The IUPAC name of methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid (CID 144853507) is methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid.

What is the SMILES notation for methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid?

The canonical SMILES for methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid is CCC(=O)O.CN.CNCc1cc2ccccc2n1CCC(=O)NCC(=O)NCCOCCOCCC(=O)O.

What is the InChIKey of methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid?

The InChIKey is BYABQZDHHANMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6.C3H6O2.CH5N/c1-23-15-18-14-17-4-2-3-5-19(17)26(18)9-6-20(27)25-16-21(28)24-8-11-32-13-12-31-10-7-22(29)30;1-2-3(4)5;1-2/h2-5,14,23H,6-13,15-16H2,1H3,(H,24,28)(H,25,27)(H,29,30);2H2,1H3,(H,4,5);2H2,1H3.

What are the key properties of methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid?

methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid has a molecular weight of 553.66 g/mol, XLogP of 0.55, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanamine;3-[2-[2-[[2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]propanoic acid;propanoic acid is sourced from PubChem (CID 144853507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).