methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate

C30H32N3O4PS — CID 59064646

About methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate

methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate (PubChem CID 59064646) has the molecular formula C30H32N3O4PS and a molecular weight of 561.64 g/mol. Its IUPAC name is methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
• PubChem CID: 59064646
• Molecular Formula: C30H32N3O4PS
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.19
• IUPAC Name: methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CCCC[C@H]2SCC3NC(=O)NC32)cc1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H32N3O4PS/c1-37-29(35)23-17-16-20(18-25(23)38(21-10-4-2-5-11-21)22-12-6-3-7-13-22)31-27(34)15-9-8-14-26-28-24(19-39-26)32-30(36)33-28/h2-7,10-13,16-18,24,26,28H,8-9,14-15,19H2,1H3,(H,31,34)(H2,32,33,36)/t24?,26-,28?/m1/s1
• InChIKey: NAMJUSQCIDDRPZ-ZXZCYCBTSA-N
• XLogP: 3.90
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	3.90
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?

The IUPAC name of methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate (CID 59064646) is methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate.

What is the SMILES notation for methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?

The canonical SMILES for methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCCC[C@H]2SCC3NC(=O)NC32)cc1P(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?

The InChIKey is NAMJUSQCIDDRPZ-ZXZCYCBTSA-N. The full InChI is InChI=1S/C30H32N3O4PS/c1-37-29(35)23-17-16-20(18-25(23)38(21-10-4-2-5-11-21)22-12-6-3-7-13-22)31-27(34)15-9-8-14-26-28-24(19-39-26)32-30(36)33-28/h2-7,10-13,16-18,24,26,28H,8-9,14-15,19H2,1H3,(H,31,34)(H2,32,33,36)/t24?,26-,28?/m1/s1.

What are the key properties of methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?

methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate has a molecular weight of 561.64 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate is sourced from PubChem (CID 59064646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).