6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide

C16H28N4O5S — CID 126576512

About 6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide

6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide (PubChem CID 126576512) has the molecular formula C16H28N4O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
• PubChem CID: 126576512
• Molecular Formula: C16H28N4O5S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.18
• IUPAC Name: 6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
• SMILES: NC(=O)CCCCCNC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O
• InChI: InChI=1S/C16H28N4O5S/c17-13(21)7-2-1-5-9-18-14(22)8-4-3-6-12-15-11(10-26(12,24)25)19-16(23)20-15/h11-12,15H,1-10H2,(H2,17,21)(H,18,22)(H2,19,20,23)/t11-,12-,15-/m0/s1
• InChIKey: YJXOYVKAGBMFIO-HUBLWGQQSA-N
• XLogP: -0.44
• TPSA: 147.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide?

The IUPAC name of 6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide (CID 126576512) is 6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide.

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

The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide is NC(=O)CCCCCNC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O.

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

The InChIKey is YJXOYVKAGBMFIO-HUBLWGQQSA-N. The full InChI is InChI=1S/C16H28N4O5S/c17-13(21)7-2-1-5-9-18-14(22)8-4-3-6-12-15-11(10-26(12,24)25)19-16(23)20-15/h11-12,15H,1-10H2,(H2,17,21)(H,18,22)(H2,19,20,23)/t11-,12-,15-/m0/s1.

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

6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide has a molecular weight of 388.49 g/mol, XLogP of -0.44, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide is sourced from PubChem (CID 126576512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).