[10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid

C27H51N4O6PS — CID 95710344

About [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid

[10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid (PubChem CID 95710344) has the molecular formula C27H51N4O6PS and a molecular weight of 590.77 g/mol. Its IUPAC name is [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid
• PubChem CID: 95710344
• Molecular Formula: C27H51N4O6PS
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.33
• IUPAC Name: [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C27H51N4O6PS/c1-2-37-38(35,36)20-14-7-5-3-4-6-9-16-24(32)28-18-12-8-13-19-29-25(33)17-11-10-15-23-26-22(21-39-23)30-27(34)31-26/h22-23,26H,2-21H2,1H3,(H,28,32)(H,29,33)(H,35,36)(H2,30,31,34)/t22-,23-,26+/m1/s1
• InChIKey: LATYBRBTXVRWCU-PLXFJCCSSA-N
• XLogP: 4.46
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid?

The IUPAC name of [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid (CID 95710344) is [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid.

What is the SMILES notation for [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid?

The canonical SMILES for [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid is CCOP(=O)(O)CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21.

What is the InChIKey of [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid?

The InChIKey is LATYBRBTXVRWCU-PLXFJCCSSA-N. The full InChI is InChI=1S/C27H51N4O6PS/c1-2-37-38(35,36)20-14-7-5-3-4-6-9-16-24(32)28-18-12-8-13-19-29-25(33)17-11-10-15-23-26-22(21-39-23)30-27(34)31-26/h22-23,26H,2-21H2,1H3,(H,28,32)(H,29,33)(H,35,36)(H2,30,31,34)/t22-,23-,26+/m1/s1.

What are the key properties of [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid?

[10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid has a molecular weight of 590.77 g/mol, XLogP of 4.46, 23 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid is sourced from PubChem (CID 95710344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).