5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid

C23H42F3N7O4S — CID 23655956

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 23655956) has the molecular formula C23H42F3N7O4S and a molecular weight of 569.70 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-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 23655956
• Molecular Formula: C23H42F3N7O4S
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.30
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCN1CCNCCNCCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H41N7O2S.C2HF3O2/c29-19(5-2-1-4-18-20-17(16-31-18)26-21(30)27-20)25-6-3-13-28-14-11-23-9-7-22-8-10-24-12-15-28;3-2(4,5)1(6)7/h17-18,20,22-24H,1-16H2,(H,25,29)(H2,26,27,30);(H,6,7)/t17-,18-,20-;/m0./s1
• InChIKey: RUFLKNWYILBORO-ASBZXGSUSA-N
• XLogP: -0.06
• TPSA: 146.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid (CID 23655956) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic 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]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCN1CCNCCNCCNCC1.O=C(O)C(F)(F)F.

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-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is RUFLKNWYILBORO-ASBZXGSUSA-N. The full InChI is InChI=1S/C21H41N7O2S.C2HF3O2/c29-19(5-2-1-4-18-20-17(16-31-18)26-21(30)27-20)25-6-3-13-28-14-11-23-9-7-22-8-10-24-12-15-28;3-2(4,5)1(6)7/h17-18,20,22-24H,1-16H2,(H,25,29)(H2,26,27,30);(H,6,7)/t17-,18-,20-;/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-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.70 g/mol, XLogP of -0.06, 9 rotatable bonds, 7 hydrogen bond donors, and 8 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-[3-(1,4,7,10-tetrazacyclododec-1-yl)propyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23655956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).