5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid

C36H38N8O3S2 — CID 154232732

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid (PubChem CID 154232732) has the molecular formula C36H38N8O3S2 and a molecular weight of 694.89 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]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid
• PubChem CID: 154232732
• Molecular Formula: C36H38N8O3S2
• Molecular Weight: 694.89 g/mol
• Exact Mass: 694.25
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid
• SMILES: CC(C)n1cnc2c(NCCc3c[nH]c4ccc(C(CCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)C(=O)O)cc34)nc(-c3csc4ccccc34)nc21
• InChI: InChI=1S/C36H38N8O3S2/c1-19(2)44-18-39-31-33(42-32(43-34(31)44)25-16-48-28-8-4-3-6-23(25)28)37-13-12-21-15-38-26-11-10-20(14-24(21)26)22(35(45)46)7-5-9-29-30-27(17-49-29)40-36(47)41-30/h3-4,6,8,10-11,14-16,18-19,22,27,29-30,38H,5,7,9,12-13,17H2,1-2H3,(H,45,46)(H,37,42,43)(H2,40,41,47)/t22?,27-,29-,30-/m0/s1
• InChIKey: RNNBYQGFVLIGKN-KGLWSPDISA-N
• XLogP: 6.93
• TPSA: 149.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.89
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'biotin_analogue', '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]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid (CID 154232732) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid.

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]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid is CC(C)n1cnc2c(NCCc3c[nH]c4ccc(C(CCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)C(=O)O)cc34)nc(-c3csc4ccccc34)nc21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid?

The InChIKey is RNNBYQGFVLIGKN-KGLWSPDISA-N. The full InChI is InChI=1S/C36H38N8O3S2/c1-19(2)44-18-39-31-33(42-32(43-34(31)44)25-16-48-28-8-4-3-6-23(25)28)37-13-12-21-15-38-26-11-10-20(14-24(21)26)22(35(45)46)7-5-9-29-30-27(17-49-29)40-36(47)41-30/h3-4,6,8,10-11,14-16,18-19,22,27,29-30,38H,5,7,9,12-13,17H2,1-2H3,(H,45,46)(H,37,42,43)(H2,40,41,47)/t22?,27-,29-,30-/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]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid has a molecular weight of 694.89 g/mol, XLogP of 6.93, 12 rotatable bonds, 5 hydrogen bond donors, and 9 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]-2-[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]pentanoic acid is sourced from PubChem (CID 154232732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).