ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid

C44H89N5O13S2 — CID 168992279

About ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid

ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid (PubChem CID 168992279) has the molecular formula C44H89N5O13S2 and a molecular weight of 960.35 g/mol. Its IUPAC name is ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid
• PubChem CID: 168992279
• Molecular Formula: C44H89N5O13S2
• Molecular Weight: 960.35 g/mol
• Exact Mass: 959.59
• IUPAC Name: ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid
• SMILES: CC.CC(CCCCNC(=O)COCCOCCNC=O)NS.CCOCCOCCNC(=O)CCC(NC)C(=O)O.O=CCCCCCCCCCCCCCCC(=O)O.O=CS
• InChI: InChI=1S/C16H30O3.C13H27N3O4S.C12H24N2O5.C2H6.CH2OS/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19;1-12(16-21)4-2-3-5-15-13(18)10-20-9-8-19-7-6-14-11-17;1-3-18-8-9-19-7-6-14-11(15)5-4-10(13-2)12(16)17;1-2;2-1-3/h15H,1-14H2,(H,18,19);11-12,16,21H,2-10H2,1H3,(H,14,17)(H,15,18);10,13H,3-9H2,1-2H3,(H,14,15)(H,16,17);1-2H3;1H,(H,2,3)
• InChIKey: RLSGJNGKJSJMQU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 257.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.35
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid?

The IUPAC name of ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid (CID 168992279) is ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid.

What is the SMILES notation for ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid?

The canonical SMILES for ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid is CC.CC(CCCCNC(=O)COCCOCCNC=O)NS.CCOCCOCCNC(=O)CCC(NC)C(=O)O.O=CCCCCCCCCCCCCCCC(=O)O.O=CS.

What is the InChIKey of ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid?

The InChIKey is RLSGJNGKJSJMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3.C13H27N3O4S.C12H24N2O5.C2H6.CH2OS/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19;1-12(16-21)4-2-3-5-15-13(18)10-20-9-8-19-7-6-14-11-17;1-3-18-8-9-19-7-6-14-11(15)5-4-10(13-2)12(16)17;1-2;2-1-3/h15H,1-14H2,(H,18,19);11-12,16,21H,2-10H2,1H3,(H,14,17)(H,15,18);10,13H,3-9H2,1-2H3,(H,14,15)(H,16,17);1-2H3;1H,(H,2,3).

What are the key properties of ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid?

ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid has a molecular weight of 960.35 g/mol, XLogP of 5.35, 42 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[2-(2-ethoxyethoxy)ethylamino]-2-(methylamino)-5-oxopentanoic acid;2-[2-(2-formamidoethoxy)ethoxy]-N-[5-(sulfanylamino)hexyl]acetamide;methanethioic S-acid;16-oxohexadecanoic acid is sourced from PubChem (CID 168992279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).