1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid

C112H170N16O35S6 — CID 157130377

About 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 157130377) has the molecular formula C112H170N16O35S6 and a molecular weight of 2493.07 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 157130377
• Molecular Formula: C112H170N16O35S6
• Molecular Weight: 2493.07 g/mol
• Exact Mass: 2491.03
• IUPAC Name: 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)c1cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)c1.O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)Cc1cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(=O)NCCOCCOCCOCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)c1.O=C1CC(S(=O)(=O)O)C(=O)N1O
• InChI: InChI=1S/C54H80N8O17S3.C54H85N7O12S2.C4H5NO6S/c63-38(11-3-1-9-18-55-45(65)15-7-5-13-42-49-40(33-80-42)58-53(71)60-49)30-35-27-36(31-39(64)12-4-2-10-19-56-46(66)16-8-6-14-43-50-41(34-81-43)59-54(72)61-50)29-37(28-35)51(69)57-20-22-77-24-26-78-25-23-76-21-17-48(68)79-62-47(67)32-44(52(62)70)82(73,74)75;1-54(2,3)73-48(66)20-24-70-26-28-72-29-27-71-25-23-57-51(67)39-31-37(33-40(62)14-6-4-12-21-55-46(64)18-10-8-16-44-49-42(35-74-44)58-52(68)60-49)30-38(32-39)34-41(63)15-7-5-13-22-56-47(65)19-11-9-17-45-50-43(36-75-45)59-53(69)61-50;6-3-1-2(12(9,10)11)4(7)5(3)8/h27-29,40-44,49-50H,1-26,30-34H2,(H,55,65)(H,56,66)(H,57,69)(H2,58,60,71)(H2,59,61,72)(H,73,74,75);30-32,42-45,49-50H,4-29,33-36H2,1-3H3,(H,55,64)(H,56,65)(H,57,67)(H2,58,60,68)(H2,59,61,69);2,8H,1H2,(H,9,10,11)
• InChIKey: AIZPAJVUPUTXHB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 719.11 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 81
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2493.07
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 157130377) is 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid is CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)c1cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)c1.O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)Cc1cc(CC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(=O)NCCOCCOCCOCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)c1.O=C1CC(S(=O)(=O)O)C(=O)N1O.

What is the InChIKey of 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is AIZPAJVUPUTXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N8O17S3.C54H85N7O12S2.C4H5NO6S/c63-38(11-3-1-9-18-55-45(65)15-7-5-13-42-49-40(33-80-42)58-53(71)60-49)30-35-27-36(31-39(64)12-4-2-10-19-56-46(66)16-8-6-14-43-50-41(34-81-43)59-54(72)61-50)29-37(28-35)51(69)57-20-22-77-24-26-78-25-23-76-21-17-48(68)79-62-47(67)32-44(52(62)70)82(73,74)75;1-54(2,3)73-48(66)20-24-70-26-28-72-29-27-71-25-23-57-51(67)39-31-37(33-40(62)14-6-4-12-21-55-46(64)18-10-8-16-44-49-42(35-74-44)58-52(68)60-49)30-38(32-39)34-41(63)15-7-5-13-22-56-47(65)19-11-9-17-45-50-43(36-75-45)59-53(69)61-50;6-3-1-2(12(9,10)11)4(7)5(3)8/h27-29,40-44,49-50H,1-26,30-34H2,(H,55,65)(H,56,66)(H,57,69)(H2,58,60,71)(H2,59,61,72)(H,73,74,75);30-32,42-45,49-50H,4-29,33-36H2,1-3H3,(H,55,64)(H,56,65)(H,57,67)(H2,58,60,68)(H2,59,61,69);2,8H,1H2,(H,9,10,11).

What are the key properties of 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 2493.07 g/mol, XLogP of 5.97, 81 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 157130377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).