2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid

C39H44N8O5 — CID 162493159

About 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid

2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid (PubChem CID 162493159) has the molecular formula C39H44N8O5 and a molecular weight of 704.83 g/mol. Its IUPAC name is 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid
• PubChem CID: 162493159
• Molecular Formula: C39H44N8O5
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.34
• IUPAC Name: 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid
• SMILES: C#CCN(CC(=O)O)C(=O)CN(CCC)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
• InChI: InChI=1S/C39H44N8O5/c1-4-15-46(25-36(49)47(16-5-2)26-37(50)51)35(48)10-7-21-52-30-9-6-8-27(22-30)38-40-31-13-11-28(23-33(31)42-38)39-41-32-14-12-29(24-34(32)43-39)45-19-17-44(3)18-20-45/h2,6,8-9,11-14,22-24H,4,7,10,15-21,25-26H2,1,3H3,(H,40,42)(H,41,43)(H,50,51)
• InChIKey: BDQSHMZCZCYDNH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 150.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid?

The IUPAC name of 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid (CID 162493159) is 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid.

What is the SMILES notation for 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid?

The canonical SMILES for 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)CN(CCC)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1.

What is the InChIKey of 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid?

The InChIKey is BDQSHMZCZCYDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O5/c1-4-15-46(25-36(49)47(16-5-2)26-37(50)51)35(48)10-7-21-52-30-9-6-8-27(22-30)38-40-31-13-11-28(23-33(31)42-38)39-41-32-14-12-29(24-34(32)43-39)45-19-17-44(3)18-20-45/h2,6,8-9,11-14,22-24H,4,7,10,15-21,25-26H2,1,3H3,(H,40,42)(H,41,43)(H,50,51).

What are the key properties of 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid?

2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid has a molecular weight of 704.83 g/mol, XLogP of 4.47, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 162493159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).