N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide

C23H45N4O6PS2 — CID 159077786

About N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide

N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide (PubChem CID 159077786) has the molecular formula C23H45N4O6PS2 and a molecular weight of 568.74 g/mol. Its IUPAC name is N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide.

Molecular Properties

• Compound Name: N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide
• PubChem CID: 159077786
• Molecular Formula: C23H45N4O6PS2
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.25
• IUPAC Name: N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide
• SMILES: CCOCCOP(=S)(NCCC(CCNC(=O)CCCC1SCC2NC(=O)NC21)OC)OC(C)(C)C
• InChI: InChI=1S/C23H45N4O6PS2/c1-6-31-14-15-32-34(35,33-23(2,3)4)25-13-11-17(30-5)10-12-24-20(28)9-7-8-19-21-18(16-36-19)26-22(29)27-21/h17-19,21H,6-16H2,1-5H3,(H,24,28)(H,25,35)(H2,26,27,29)
• InChIKey: HPVPQRDYXJAZRS-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 119.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide?

The IUPAC name of N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide (CID 159077786) is N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide.

What is the SMILES notation for N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide?

The canonical SMILES for N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide is CCOCCOP(=S)(NCCC(CCNC(=O)CCCC1SCC2NC(=O)NC21)OC)OC(C)(C)C.

What is the InChIKey of N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide?

The InChIKey is HPVPQRDYXJAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N4O6PS2/c1-6-31-14-15-32-34(35,33-23(2,3)4)25-13-11-17(30-5)10-12-24-20(28)9-7-8-19-21-18(16-36-19)26-22(29)27-21/h17-19,21H,6-16H2,1-5H3,(H,24,28)(H,25,35)(H2,26,27,29).

What are the key properties of N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide?

N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide has a molecular weight of 568.74 g/mol, XLogP of 2.92, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]amino]-3-methoxypentyl]-4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanamide is sourced from PubChem (CID 159077786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).