5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide

C53H66N14O12S2 — CID 132596116

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide (PubChem CID 132596116) has the molecular formula C53H66N14O12S2 and a molecular weight of 1155.33 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide
• PubChem CID: 132596116
• Molecular Formula: C53H66N14O12S2
• Molecular Weight: 1155.33 g/mol
• Exact Mass: 1154.44
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide
• SMILES: [N-]=[N+]=NCC(COCCOCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)(Cc1cn(CCCO)nn1)Cc1cn(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1
• InChI: InChI=1S/C53H66N14O12S2/c54-63-57-32-52(27-35-29-66(64-61-35)14-3-16-68,28-36-30-67(65-62-36)15-12-55-47(71)5-2-1-4-46-48-43(31-81-46)59-50(73)60-48)33-77-23-22-76-21-20-75-19-18-74-17-13-56-51(80)58-34-6-9-40-39(24-34)49(72)79-53(40)41-10-7-37(69)25-44(41)78-45-26-38(70)8-11-42(45)53/h6-11,24-26,29-30,43,46,48,68-70H,1-5,12-23,27-28,31-33H2,(H,55,71)(H2,56,58,80)(H2,59,60,73)/t43-,46-,48-,52?/m0/s1
• InChIKey: PCANEHQNGUQYQX-DHMRGGADSA-N
• XLogP: 4.21
• TPSA: 337.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.33
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide (CID 132596116) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide is [N-]=[N+]=NCC(COCCOCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)(Cc1cn(CCCO)nn1)Cc1cn(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide?

The InChIKey is PCANEHQNGUQYQX-DHMRGGADSA-N. The full InChI is InChI=1S/C53H66N14O12S2/c54-63-57-32-52(27-35-29-66(64-61-35)14-3-16-68,28-36-30-67(65-62-36)15-12-55-47(71)5-2-1-4-46-48-43(31-81-46)59-50(73)60-48)33-77-23-22-76-21-20-75-19-18-74-17-13-56-51(80)58-34-6-9-40-39(24-34)49(72)79-53(40)41-10-7-37(69)25-44(41)78-45-26-38(70)8-11-42(45)53/h6-11,24-26,29-30,43,46,48,68-70H,1-5,12-23,27-28,31-33H2,(H,55,71)(H2,56,58,80)(H2,59,60,73)/t43-,46-,48-,52?/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide has a molecular weight of 1155.33 g/mol, XLogP of 4.21, 32 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[2-(azidomethyl)-2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-3-[1-(3-hydroxypropyl)triazol-4-yl]propyl]triazol-1-yl]ethyl]pentanamide is sourced from PubChem (CID 132596116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).