4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide

C34H37N7O4S — CID 59951190

About 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide

4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide (PubChem CID 59951190) has the molecular formula C34H37N7O4S and a molecular weight of 639.78 g/mol. Its IUPAC name is 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide
• PubChem CID: 59951190
• Molecular Formula: C34H37N7O4S
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.26
• IUPAC Name: 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide
• SMILES: NC(=O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C34H37N7O4S/c35-32(43)22-14-16-24(17-15-22)41-27-7-2-1-6-25(27)30(40-41)21-10-12-23(13-11-21)33(44)37-19-5-18-36-29(42)9-4-3-8-28-31-26(20-46-28)38-34(45)39-31/h1-2,6-7,10-17,26,28,31H,3-5,8-9,18-20H2,(H2,35,43)(H,36,42)(H,37,44)(H2,38,39,45)
• InChIKey: HLBRBVYVSACYTA-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 160.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide?

The IUPAC name of 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide (CID 59951190) is 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide.

What is the SMILES notation for 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide?

The canonical SMILES for 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide is NC(=O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3)c3ccccc32)cc1.

What is the InChIKey of 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide?

The InChIKey is HLBRBVYVSACYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O4S/c35-32(43)22-14-16-24(17-15-22)41-27-7-2-1-6-25(27)30(40-41)21-10-12-23(13-11-21)33(44)37-19-5-18-36-29(42)9-4-3-8-28-31-26(20-46-28)38-34(45)39-31/h1-2,6-7,10-17,26,28,31H,3-5,8-9,18-20H2,(H2,35,43)(H,36,42)(H,37,44)(H2,38,39,45).

What are the key properties of 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide?

4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide has a molecular weight of 639.78 g/mol, XLogP of 3.75, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide is sourced from PubChem (CID 59951190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).