butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane)

C40H86N4O11S4 — CID 145263472

About butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane)

butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane) (PubChem CID 145263472) has the molecular formula C40H86N4O11S4 and a molecular weight of 927.41 g/mol. Its IUPAC name is butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane).

Molecular Properties

• Compound Name: butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane)
• PubChem CID: 145263472
• Molecular Formula: C40H86N4O11S4
• Molecular Weight: 927.41 g/mol
• Exact Mass: 926.52
• IUPAC Name: butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane)
• SMILES: CC.CCCC.CN.CSSC.CSSC.O=C(O)CCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCO)C(=O)O
• InChI: InChI=1S/C29H53N3O11.C4H10.2C2H6S2.C2H6.CH5N/c33-17-20-41-18-16-31-27(36)23-43-22-21-42-19-15-30-25(34)14-13-24(29(39)40)32-26(35)11-9-7-5-3-1-2-4-6-8-10-12-28(37)38;3*1-3-4-2;2*1-2/h24,33H,1-23H2,(H,30,34)(H,31,36)(H,32,35)(H,37,38)(H,39,40);3-4H2,1-2H3;2*1-2H3;1-2H3;2H2,1H3
• InChIKey: SMOCWXNZNAWPFY-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 235.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	927.41
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane)?

The IUPAC name of butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane) (CID 145263472) is butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane).

What is the SMILES notation for butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane)?

The canonical SMILES for butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane) is CC.CCCC.CN.CSSC.CSSC.O=C(O)CCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCO)C(=O)O.

What is the InChIKey of butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane)?

The InChIKey is SMOCWXNZNAWPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N3O11.C4H10.2C2H6S2.C2H6.CH5N/c33-17-20-41-18-16-31-27(36)23-43-22-21-42-19-15-30-25(34)14-13-24(29(39)40)32-26(35)11-9-7-5-3-1-2-4-6-8-10-12-28(37)38;3*1-3-4-2;2*1-2/h24,33H,1-23H2,(H,30,34)(H,31,36)(H,32,35)(H,37,38)(H,39,40);3-4H2,1-2H3;2*1-2H3;1-2H3;2H2,1H3.

What are the key properties of butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane)?

butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane) has a molecular weight of 927.41 g/mol, XLogP of 7.04, 34 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for butane;14-[[1-carboxy-4-[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;ethane;methanamine;bis((methyldisulfanyl)methane) is sourced from PubChem (CID 145263472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).