4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C94H164N4O32S5 — CID 159799537

About 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 159799537) has the molecular formula C94H164N4O32S5 and a molecular weight of 2022.68 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 159799537
• Molecular Formula: C94H164N4O32S5
• Molecular Weight: 2022.68 g/mol
• Exact Mass: 2020.99
• IUPAC Name: 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCCCOC(=O)C(C)(CC(C)(CC)C(=O)OCCN(C)C)CC(CCC)(SC(=S)SCC)C(=O)O.[C-]#[N+]C(C)(CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCSSc1ccccn1
• InChI: InChI=1S/C68H117N3O26S2.C26H47NO6S3/c1-64(2,3)97-63(78)71-20-23-82-49-51-95-61(76)66(6,54-65(4,5)60(75)94-50-24-79-10)55-67(7,62(77)96-52-53-98-99-58-15-11-12-19-70-58)56-68(8,69-9)18-16-57(72)14-13-21-80-25-27-83-29-31-85-33-35-87-37-39-89-41-43-91-45-47-93-48-46-92-44-42-90-40-38-88-36-34-86-32-30-84-28-26-81-22-17-59(73)74;1-9-13-16-32-22(31)25(6,18-24(5,11-3)21(30)33-17-15-27(7)8)19-26(14-10-2,20(28)29)36-23(34)35-12-4/h11-12,15,19H,13-14,16-18,20-56H2,1-8,10H3,(H,71,78)(H,73,74);9-19H2,1-8H3,(H,28,29)
• InChIKey: NJPLNPQBWKGLRE-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 420.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 37
• Rotatable Bonds: 87
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.68
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 159799537) is 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCCCOC(=O)C(C)(CC(C)(CC)C(=O)OCCN(C)C)CC(CCC)(SC(=S)SCC)C(=O)O.[C-]#[N+]C(C)(CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCSSc1ccccn1.

What is the InChIKey of 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is NJPLNPQBWKGLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H117N3O26S2.C26H47NO6S3/c1-64(2,3)97-63(78)71-20-23-82-49-51-95-61(76)66(6,54-65(4,5)60(75)94-50-24-79-10)55-67(7,62(77)96-52-53-98-99-58-15-11-12-19-70-58)56-68(8,69-9)18-16-57(72)14-13-21-80-25-27-83-29-31-85-33-35-87-37-39-89-41-43-91-45-47-93-48-46-92-44-42-90-40-38-88-36-34-86-32-30-84-28-26-81-22-17-59(73)74;1-9-13-16-32-22(31)25(6,18-24(5,11-3)21(30)33-17-15-27(7)8)19-26(14-10-2,20(28)29)36-23(34)35-12-4/h11-12,15,19H,13-14,16-18,20-56H2,1-8,10H3,(H,71,78)(H,73,74);9-19H2,1-8H3,(H,28,29).

What are the key properties of 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 2022.68 g/mol, XLogP of 13.38, 87 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 159799537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).