ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid

C42H81N5O13S2 — CID 168992297

About ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid

ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid (PubChem CID 168992297) has the molecular formula C42H81N5O13S2 and a molecular weight of 928.27 g/mol. Its IUPAC name is ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid
• PubChem CID: 168992297
• Molecular Formula: C42H81N5O13S2
• Molecular Weight: 928.27 g/mol
• Exact Mass: 927.53
• IUPAC Name: ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid
• SMILES: CC.CNC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NS)C(=O)S)C(=O)O.O=CCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C24H45N5O10S2.C16H30O3.C2H6/c1-25-18(23(33)34)5-6-20(30)27-8-10-36-12-15-39-17-22(32)28-9-11-37-13-14-38-16-21(31)26-7-3-2-4-19(29-41)24(35)40;17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19;1-2/h18-19,25,29,41H,2-17H2,1H3,(H,26,31)(H,27,30)(H,28,32)(H,33,34)(H,35,40);15H,1-14H2,(H,18,19);1-2H3
• InChIKey: JSBALQGYTNJCAG-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 257.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.27
LogP ≤ 5	4.04
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;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid?

The IUPAC name of ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid (CID 168992297) is ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid.

What is the SMILES notation for ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid?

The canonical SMILES for ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid is CC.CNC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NS)C(=O)S)C(=O)O.O=CCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid?

The InChIKey is JSBALQGYTNJCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N5O10S2.C16H30O3.C2H6/c1-25-18(23(33)34)5-6-20(30)27-8-10-36-12-15-39-17-22(32)28-9-11-37-13-14-38-16-21(31)26-7-3-2-4-19(29-41)24(35)40;17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19;1-2/h18-19,25,29,41H,2-17H2,1H3,(H,26,31)(H,27,30)(H,28,32)(H,33,34)(H,35,40);15H,1-14H2,(H,18,19);1-2H3.

What are the key properties of ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid?

ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid has a molecular weight of 928.27 g/mol, XLogP of 4.04, 43 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid is sourced from PubChem (CID 168992297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).