N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate

C87H123N9O24S8 — CID 161002249

About N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate (PubChem CID 161002249) has the molecular formula C87H123N9O24S8 and a molecular weight of 1935.52 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate.

Molecular Properties

• Compound Name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
• PubChem CID: 161002249
• Molecular Formula: C87H123N9O24S8
• Molecular Weight: 1935.52 g/mol
• Exact Mass: 1933.64
• IUPAC Name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
• SMILES: C=C(C)C(=O)CCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.C=C(C)C(=O)NCC(C)O.CC(=O)NC1C(OCCOCCNC(=O)C(C)(CC(C)(C#N)CCC(=O)OCCSSc2ccccn2)CC(C)(SC(=S)c2ccccc2)C(=O)NCC(C)O)OC(CO)C(O)C1O.CC(C#N)(CCC(=O)OCCSSc1ccccn1)SC(=S)c1ccccc1
• InChI: InChI=1S/C43H61N5O12S4.C20H20N2O2S4.C17H29NO8.C7H13NO2/c1-28(50)23-47-40(56)43(5,63-38(61)30-11-7-6-8-12-30)26-42(4,25-41(3,27-44)15-14-33(52)58-21-22-62-64-32-13-9-10-16-45-32)39(55)46-17-18-57-19-20-59-37-34(48-29(2)51)36(54)35(53)31(24-49)60-37;1-20(15-21,27-19(25)16-7-3-2-4-8-16)11-10-18(23)24-13-14-26-28-17-9-5-6-12-22-17;1-10(2)12(21)5-4-6-24-7-8-25-17-14(18-11(3)20)16(23)15(22)13(9-19)26-17;1-5(2)7(10)8-4-6(3)9/h6-13,16,28,31,34-37,49-50,53-54H,14-15,17-26H2,1-5H3,(H,46,55)(H,47,56)(H,48,51);2-9,12H,10-11,13-14H2,1H3;13-17,19,22-23H,1,4-9H2,2-3H3,(H,18,20);6,9H,1,4H2,2-3H3,(H,8,10)
• InChIKey: TWAPHOBCCJYWNB-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 505.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 51
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1935.52
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?

The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate (CID 161002249) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate.

What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?

The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate is C=C(C)C(=O)CCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.C=C(C)C(=O)NCC(C)O.CC(=O)NC1C(OCCOCCNC(=O)C(C)(CC(C)(C#N)CCC(=O)OCCSSc2ccccn2)CC(C)(SC(=S)c2ccccc2)C(=O)NCC(C)O)OC(CO)C(O)C1O.CC(C#N)(CCC(=O)OCCSSc1ccccn1)SC(=S)c1ccccc1.

What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?

The InChIKey is TWAPHOBCCJYWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N5O12S4.C20H20N2O2S4.C17H29NO8.C7H13NO2/c1-28(50)23-47-40(56)43(5,63-38(61)30-11-7-6-8-12-30)26-42(4,25-41(3,27-44)15-14-33(52)58-21-22-62-64-32-13-9-10-16-45-32)39(55)46-17-18-57-19-20-59-37-34(48-29(2)51)36(54)35(53)31(24-49)60-37;1-20(15-21,27-19(25)16-7-3-2-4-8-16)11-10-18(23)24-13-14-26-28-17-9-5-6-12-22-17;1-10(2)12(21)5-4-6-24-7-8-25-17-14(18-11(3)20)16(23)15(22)13(9-19)26-17;1-5(2)7(10)8-4-6(3)9/h6-13,16,28,31,34-37,49-50,53-54H,14-15,17-26H2,1-5H3,(H,46,55)(H,47,56)(H,48,51);2-9,12H,10-11,13-14H2,1H3;13-17,19,22-23H,1,4-9H2,2-3H3,(H,18,20);6,9H,1,4H2,2-3H3,(H,8,10).

What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate has a molecular weight of 1935.52 g/mol, XLogP of 7.40, 51 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate is sourced from PubChem (CID 161002249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).