5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid

C16H30N4O5S — CID 87574909

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid (PubChem CID 87574909) has the molecular formula C16H30N4O5S and a molecular weight of 390.51 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]pentanoic acid;2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid
• PubChem CID: 87574909
• Molecular Formula: C16H30N4O5S
• Molecular Weight: 390.51 g/mol
• Exact Mass: 390.19
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid
• SMILES: NCCCCC(N)C(=O)O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C10H16N2O3S.C6H14N2O2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;7-4-2-1-3-5(8)6(9)10/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);5H,1-4,7-8H2,(H,9,10)/t6-,7-,9-;/m0./s1
• InChIKey: LOOOYXDFODHRDX-UFLZEWODSA-N
• XLogP: 0.32
• TPSA: 167.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.51
LogP ≤ 5	0.32
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 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid (CID 87574909) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic 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]pentanoic acid;2,6-diaminohexanoic acid?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid is NCCCCC(N)C(=O)O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid?

The InChIKey is LOOOYXDFODHRDX-UFLZEWODSA-N. The full InChI is InChI=1S/C10H16N2O3S.C6H14N2O2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;7-4-2-1-3-5(8)6(9)10/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);5H,1-4,7-8H2,(H,9,10)/t6-,7-,9-;/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]pentanoic acid;2,6-diaminohexanoic acid?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid has a molecular weight of 390.51 g/mol, XLogP of 0.32, 10 rotatable bonds, 6 hydrogen bond donors, and 6 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]pentanoic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 87574909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).