N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide

C51H57N7O7S — CID 91462687

About N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide

N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide (PubChem CID 91462687) has the molecular formula C51H57N7O7S and a molecular weight of 912.13 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide
• PubChem CID: 91462687
• Molecular Formula: C51H57N7O7S
• Molecular Weight: 912.13 g/mol
• Exact Mass: 911.40
• IUPAC Name: N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide
• SMILES: CCOc1ccc(C(NC(=O)c2ccc(-n3nc(C4=CC(=O)C(CNCCCNC(=O)CCCCC5SCC6NC(=O)NC65)C=C4)c4ccccc43)cc2)c2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C51H57N7O7S/c1-4-65-37-22-18-32(19-23-37)47(40-25-24-38(63-2)29-44(40)64-3)55-50(61)33-16-20-36(21-17-33)58-42-11-6-5-10-39(42)48(57-58)34-14-15-35(43(59)28-34)30-52-26-9-27-53-46(60)13-8-7-12-45-49-41(31-66-45)54-51(62)56-49/h5-6,10-11,14-25,28-29,35,41,45,47,49,52H,4,7-9,12-13,26-27,30-31H2,1-3H3,(H,53,60)(H,55,61)(H2,54,56,62)
• InChIKey: BMEACXQVEIOXKU-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 173.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.13
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide?

The IUPAC name of N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide (CID 91462687) is N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide is CCOc1ccc(C(NC(=O)c2ccc(-n3nc(C4=CC(=O)C(CNCCCNC(=O)CCCCC5SCC6NC(=O)NC65)C=C4)c4ccccc43)cc2)c2ccc(OC)cc2OC)cc1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide?

The InChIKey is BMEACXQVEIOXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N7O7S/c1-4-65-37-22-18-32(19-23-37)47(40-25-24-38(63-2)29-44(40)64-3)55-50(61)33-16-20-36(21-17-33)58-42-11-6-5-10-39(42)48(57-58)34-14-15-35(43(59)28-34)30-52-26-9-27-53-46(60)13-8-7-12-45-49-41(31-66-45)54-51(62)56-49/h5-6,10-11,14-25,28-29,35,41,45,47,49,52H,4,7-9,12-13,26-27,30-31H2,1-3H3,(H,53,60)(H,55,61)(H2,54,56,62).

What are the key properties of N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide?

N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide has a molecular weight of 912.13 g/mol, XLogP of 6.92, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide is sourced from PubChem (CID 91462687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).