6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid

C23H40F3N5O5S — CID 15603995

About 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid

6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 15603995) has the molecular formula C23H40F3N5O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 15603995
• Molecular Formula: C23H40F3N5O5S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.27
• IUPAC Name: 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid
• SMILES: NCCCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H39N5O3S.C2HF3O2/c22-12-6-2-8-14-24-18(27)10-3-1-7-13-23-19(28)11-5-4-9-17-20-16(15-30-17)25-21(29)26-20;3-2(4,5)1(6)7/h16-17,20H,1-15,22H2,(H,23,28)(H,24,27)(H2,25,26,29);(H,6,7)/t16-,17?,20-;/m0./s1
• InChIKey: VBADGRRGBWPZBC-FPPMTWIHSA-N
• XLogP: 2.27
• TPSA: 162.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid (CID 15603995) is 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid is NCCCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid?

The InChIKey is VBADGRRGBWPZBC-FPPMTWIHSA-N. The full InChI is InChI=1S/C21H39N5O3S.C2HF3O2/c22-12-6-2-8-14-24-18(27)10-3-1-7-13-23-19(28)11-5-4-9-17-20-16(15-30-17)25-21(29)26-20;3-2(4,5)1(6)7/h16-17,20H,1-15,22H2,(H,23,28)(H,24,27)(H2,25,26,29);(H,6,7)/t16-,17?,20-;/m0./s1.

What are the key properties of 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid?

6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.66 g/mol, XLogP of 2.27, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15603995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).