N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide

C23H34N4O6S — CID 170896762

About N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide

N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide (PubChem CID 170896762) has the molecular formula C23H34N4O6S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

• Compound Name: N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide
• PubChem CID: 170896762
• Molecular Formula: C23H34N4O6S
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCNC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C23H34N4O6S/c28-16-11-14(12-17(29)21(16)31)22(32)25-10-6-2-1-5-9-24-19(30)8-4-3-7-18-20-15(13-34-18)26-23(33)27-20/h11-12,15,18,20,28-29,31H,1-10,13H2,(H,24,30)(H,25,32)(H2,26,27,33)/t15-,18-,20-/m0/s1
• InChIKey: PCQJNMJLJDZGNM-QSFXBCCZSA-N
• XLogP: 1.94
• TPSA: 160.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide?

The IUPAC name of N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide (CID 170896762) is N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide.

What is the SMILES notation for N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide?

The canonical SMILES for N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCNC(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide?

The InChIKey is PCQJNMJLJDZGNM-QSFXBCCZSA-N. The full InChI is InChI=1S/C23H34N4O6S/c28-16-11-14(12-17(29)21(16)31)22(32)25-10-6-2-1-5-9-24-19(30)8-4-3-7-18-20-15(13-34-18)26-23(33)27-20/h11-12,15,18,20,28-29,31H,1-10,13H2,(H,24,30)(H,25,32)(H2,26,27,33)/t15-,18-,20-/m0/s1.

What are the key properties of N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide?

N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide has a molecular weight of 494.61 g/mol, XLogP of 1.94, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 170896762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).