5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide

C43H60N14O4S — CID 144722349

About 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide (PubChem CID 144722349) has the molecular formula C43H60N14O4S and a molecular weight of 869.11 g/mol. Its IUPAC name is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide
• PubChem CID: 144722349
• Molecular Formula: C43H60N14O4S
• Molecular Weight: 869.11 g/mol
• Exact Mass: 868.46
• IUPAC Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide
• SMILES: CCN1C(=O)c2cccc3c(-n4cc(CN5CCCNCCN(Cc6cn(CCCNC(=O)CCCCC7SC[C@@H]8NC(=O)N[C@H]78)nn6)CCCNCC5)nn4)ccc(c23)C1=O
• InChI: InChI=1S/C43H60N14O4S/c1-2-56-41(59)33-10-5-9-32-36(14-13-34(39(32)33)42(56)60)57-28-31(50-52-57)26-54-21-7-16-44-18-23-53(20-6-15-45-19-24-54)25-30-27-55(51-49-30)22-8-17-46-38(58)12-4-3-11-37-40-35(29-62-37)47-43(61)48-40/h5,9-10,13-14,27-28,35,37,40,44-45H,2-4,6-8,11-12,15-26,29H2,1H3,(H,46,58)(H2,47,48,61)/t35-,37?,40-/m0/s1
• InChIKey: UNDXFQBSHQARKG-KKNODEMTSA-N
• XLogP: 2.14
• TPSA: 199.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.11
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide?

The IUPAC name of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide (CID 144722349) is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide.

What is the SMILES notation for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide?

The canonical SMILES for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide is CCN1C(=O)c2cccc3c(-n4cc(CN5CCCNCCN(Cc6cn(CCCNC(=O)CCCCC7SC[C@@H]8NC(=O)N[C@H]78)nn6)CCCNCC5)nn4)ccc(c23)C1=O.

What is the InChIKey of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide?

The InChIKey is UNDXFQBSHQARKG-KKNODEMTSA-N. The full InChI is InChI=1S/C43H60N14O4S/c1-2-56-41(59)33-10-5-9-32-36(14-13-34(39(32)33)42(56)60)57-28-31(50-52-57)26-54-21-7-16-44-18-23-53(20-6-15-45-19-24-54)25-30-27-55(51-49-30)22-8-17-46-38(58)12-4-3-11-37-40-35(29-62-37)47-43(61)48-40/h5,9-10,13-14,27-28,35,37,40,44-45H,2-4,6-8,11-12,15-26,29H2,1H3,(H,46,58)(H2,47,48,61)/t35-,37?,40-/m0/s1.

What are the key properties of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide?

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide has a molecular weight of 869.11 g/mol, XLogP of 2.14, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[[8-[[1-(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)triazol-4-yl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]triazol-1-yl]propyl]pentanamide is sourced from PubChem (CID 144722349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).