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

C22H30N4O6S — CID 59064636

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

methyl 2-methyl-4-[2-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbamoyl]benzoate (PubChem CID 59064636) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is methyl 2-methyl-4-[2-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-methyl-4-[2-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbamoyl]benzoate
• PubChem CID: 59064636
• Molecular Formula: C22H30N4O6S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.19
• IUPAC Name: methyl 2-methyl-4-[2-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)NOCCNC(=O)CCCC[C@H]2SCC3NC(=O)NC32)cc1C
• InChI: InChI=1S/C22H30N4O6S/c1-13-11-14(7-8-15(13)21(29)31-2)20(28)26-32-10-9-23-18(27)6-4-3-5-17-19-16(12-33-17)24-22(30)25-19/h7-8,11,16-17,19H,3-6,9-10,12H2,1-2H3,(H,23,27)(H,26,28)(H2,24,25,30)/t16?,17-,19?/m1/s1
• InChIKey: AIXVLIGQYAJXIF-TVRKMHQQSA-N
• XLogP: 1.29
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-methyl-4-[2-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbamoyl]benzoate (CID 59064636) is methyl 2-methyl-4-[2-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbamoyl]benzoate.

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

The canonical SMILES for methyl 2-methyl-4-[2-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NOCCNC(=O)CCCC[C@H]2SCC3NC(=O)NC32)cc1C.

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

The InChIKey is AIXVLIGQYAJXIF-TVRKMHQQSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-13-11-14(7-8-15(13)21(29)31-2)20(28)26-32-10-9-23-18(27)6-4-3-5-17-19-16(12-33-17)24-22(30)25-19/h7-8,11,16-17,19H,3-6,9-10,12H2,1-2H3,(H,23,27)(H,26,28)(H2,24,25,30)/t16?,17-,19?/m1/s1.

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

methyl 2-methyl-4-[2-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbamoyl]benzoate has a molecular weight of 478.57 g/mol, XLogP of 1.29, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-4-[2-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbamoyl]benzoate is sourced from PubChem (CID 59064636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).