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

C18H25IrN5O4S2-2 — CID 86223065

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-azanidylethyl)azanide;iridium

[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-azanidylethyl)azanide;iridium (PubChem CID 86223065) has the molecular formula C18H25IrN5O4S2-2 and a molecular weight of 631.78 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-azanidylethyl)azanide;iridium.

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-azanidylethyl)azanide;iridium
• PubChem CID: 86223065
• Molecular Formula: C18H25IrN5O4S2-2
• Molecular Weight: 631.78 g/mol
• Exact Mass: 632.10
• 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-azanidylethyl)azanide;iridium
• SMILES: [Ir].[NH-]CC[N-]S(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
• InChI: InChI=1S/C18H25N5O4S2.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;/h5-8,14-15,17,19H,1-4,9-11H2,(H,21,24)(H2,22,23,25);/q-2;/t14-,15-,17-;/m0./s1
• InChIKey: YQWTYBORIKHRGA-HAGMFFOZSA-N
• XLogP: 2.46
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
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 [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-azanidylethyl)azanide;iridium?

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-azanidylethyl)azanide;iridium (CID 86223065) 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-azanidylethyl)azanide;iridium.

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-azanidylethyl)azanide;iridium?

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-azanidylethyl)azanide;iridium is [Ir].[NH-]CC[N-]S(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1.

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-azanidylethyl)azanide;iridium?

The InChIKey is YQWTYBORIKHRGA-HAGMFFOZSA-N. The full InChI is InChI=1S/C18H25N5O4S2.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;/h5-8,14-15,17,19H,1-4,9-11H2,(H,21,24)(H2,22,23,25);/q-2;/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-azanidylethyl)azanide;iridium?

[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-azanidylethyl)azanide;iridium has a molecular weight of 631.78 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-azanidylethyl)azanide;iridium is sourced from PubChem (CID 86223065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).