1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride

C84H131ClN16O17S4 — CID 159192641

About 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride

1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride (PubChem CID 159192641) has the molecular formula C84H131ClN16O17S4 and a molecular weight of 1800.79 g/mol. Its IUPAC name is 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride
• PubChem CID: 159192641
• Molecular Formula: C84H131ClN16O17S4
• Molecular Weight: 1800.79 g/mol
• Exact Mass: 1798.84
• IUPAC Name: 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride
• SMILES: CC(C)c1cc(C(=O)NCCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(=O)NCCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)c1.Cl.O=Cc1cc(C(=O)NCCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(=O)NCCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)c1
• InChI: InChI=1S/C43H68N8O8S2.C41H62N8O9S2.ClH/c1-28(2)29-23-30(40(54)46-17-9-21-58-19-7-15-44-36(52)13-5-3-11-34-38-32(26-60-34)48-42(56)50-38)25-31(24-29)41(55)47-18-10-22-59-20-8-16-45-37(53)14-6-4-12-35-39-33(27-61-35)49-43(57)51-39;50-24-27-21-28(38(53)44-15-7-19-57-17-5-13-42-34(51)11-3-1-9-32-36-30(25-59-32)46-40(55)48-36)23-29(22-27)39(54)45-16-8-20-58-18-6-14-43-35(52)12-4-2-10-33-37-31(26-60-33)47-41(56)49-37;/h23-25,28,32-35,38-39H,3-22,26-27H2,1-2H3,(H,44,52)(H,45,53)(H,46,54)(H,47,55)(H2,48,50,56)(H2,49,51,57);21-24,30-33,36-37H,1-20,25-26H2,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H2,46,48,55)(H2,47,49,56);1H
• InChIKey: LTPVKFJRUQGQPK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 451.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 58
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1800.79
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride?

The IUPAC name of 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride (CID 159192641) is 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride.

What is the SMILES notation for 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride?

The canonical SMILES for 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride is CC(C)c1cc(C(=O)NCCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(=O)NCCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)c1.Cl.O=Cc1cc(C(=O)NCCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(=O)NCCCOCCCNC(=O)CCCCC2SCC3NC(=O)NC32)c1.

What is the InChIKey of 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride?

The InChIKey is LTPVKFJRUQGQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68N8O8S2.C41H62N8O9S2.ClH/c1-28(2)29-23-30(40(54)46-17-9-21-58-19-7-15-44-36(52)13-5-3-11-34-38-32(26-60-34)48-42(56)50-38)25-31(24-29)41(55)47-18-10-22-59-20-8-16-45-37(53)14-6-4-12-35-39-33(27-61-35)49-43(57)51-39;50-24-27-21-28(38(53)44-15-7-19-57-17-5-13-42-34(51)11-3-1-9-32-36-30(25-59-32)46-40(55)48-36)23-29(22-27)39(54)45-16-8-20-58-18-6-14-43-35(52)12-4-2-10-33-37-31(26-60-33)47-41(56)49-37;/h23-25,28,32-35,38-39H,3-22,26-27H2,1-2H3,(H,44,52)(H,45,53)(H,46,54)(H,47,55)(H2,48,50,56)(H2,49,51,57);21-24,30-33,36-37H,1-20,25-26H2,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H2,46,48,55)(H2,47,49,56);1H.

What are the key properties of 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride?

1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride has a molecular weight of 1800.79 g/mol, XLogP of 6.21, 58 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]-5-propan-2-ylbenzene-1,3-dicarboxamide;5-formyl-1-N,3-N-bis[3-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]propyl]benzene-1,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 159192641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).