5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C31H57N13O8S — CID 129206566

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 129206566) has the molecular formula C31H57N13O8S and a molecular weight of 771.95 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-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 129206566
• Molecular Formula: C31H57N13O8S
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.42
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNc1nc(NCCN)nc(NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)n1
• InChI: InChI=1S/C31H57N13O8S/c32-5-6-35-28-41-29(43-30(42-28)37-9-13-49-17-21-52-22-18-50-14-10-38-44-33)36-8-12-48-16-20-51-19-15-47-11-7-34-26(45)4-2-1-3-25-27-24(23-53-25)39-31(46)40-27/h24-25,27H,1-23,32H2,(H,34,45)(H2,39,40,46)(H3,35,36,37,41,42,43)/t24-,25-,27-/m0/s1
• InChIKey: UQHYACYOSYLIBB-KLJDGLGGSA-N
• XLogP: 0.32
• TPSA: 275.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 129206566) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is [N-]=[N+]=NCCOCCOCCOCCNc1nc(NCCN)nc(NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)n1.

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-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is UQHYACYOSYLIBB-KLJDGLGGSA-N. The full InChI is InChI=1S/C31H57N13O8S/c32-5-6-35-28-41-29(43-30(42-28)37-9-13-49-17-21-52-22-18-50-14-10-38-44-33)36-8-12-48-16-20-51-19-15-47-11-7-34-26(45)4-2-1-3-25-27-24(23-53-25)39-31(46)40-27/h24-25,27H,1-23,32H2,(H,34,45)(H2,39,40,46)(H3,35,36,37,41,42,43)/t24-,25-,27-/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-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 771.95 g/mol, XLogP of 0.32, 34 rotatable bonds, 7 hydrogen bond donors, and 17 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-[2-[2-[2-[[4-(2-aminoethylamino)-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 129206566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).