[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)

C18H26IrN5O4S2+2 — CID 137348356

About [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)

[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+) (PubChem CID 137348356) has the molecular formula C18H26IrN5O4S2+2 and a molecular weight of 632.79 g/mol. Its IUPAC name is [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+).

Molecular Properties

• Compound Name: [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)
• PubChem CID: 137348356
• Molecular Formula: C18H26IrN5O4S2+2
• Molecular Weight: 632.79 g/mol
• Exact Mass: 633.10
• IUPAC Name: [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)
• SMILES: NCC[N-]S(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1.[Ir+3]
• InChI: InChI=1S/C18H26N5O4S2.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;/h5-8,14-15,17H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);/q-1;+3/t14-,15-,17-;/m0./s1
• InChIKey: BXDCISRQDVZQNS-HAGMFFOZSA-N
• XLogP: 1.37
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
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 [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)?

The IUPAC name of [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+) (CID 137348356) is [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+).

What is the SMILES notation for [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)?

The canonical SMILES for [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+) is NCC[N-]S(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1.[Ir+3].

What is the InChIKey of [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)?

The InChIKey is BXDCISRQDVZQNS-HAGMFFOZSA-N. The full InChI is InChI=1S/C18H26N5O4S2.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;/h5-8,14-15,17H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);/q-1;+3/t14-,15-,17-;/m0./s1.

What are the key properties of [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)?

[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+) has a molecular weight of 632.79 g/mol, XLogP of 1.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+) is sourced from PubChem (CID 137348356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).