[(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone

C40H44N6O2 — CID 58348635

About [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone

[(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone (PubChem CID 58348635) has the molecular formula C40H44N6O2 and a molecular weight of 640.83 g/mol. Its IUPAC name is [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone.

Molecular Properties

• Compound Name: [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone
• PubChem CID: 58348635
• Molecular Formula: C40H44N6O2
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.35
• IUPAC Name: [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone
• SMILES: O=C(C1CCCC1)N1CCCC[C@H]1c1nc2ccc(C#CC#Cc3ccc4nc([C@@H]5CCCCN5C(=O)C5CCCC5)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C40H44N6O2/c47-39(29-13-3-4-14-29)45-23-9-7-17-35(45)37-41-31-21-19-27(25-33(31)43-37)11-1-2-12-28-20-22-32-34(26-28)44-38(42-32)36-18-8-10-24-46(36)40(48)30-15-5-6-16-30/h19-22,25-26,29-30,35-36H,3-10,13-18,23-24H2,(H,41,43)(H,42,44)/t35-,36-/m0/s1
• InChIKey: XULGPKWYAOPVHY-ZPGRZCPFSA-N
• XLogP: 7.33
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone?

The IUPAC name of [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone (CID 58348635) is [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone.

What is the SMILES notation for [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone?

The canonical SMILES for [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CCCC[C@H]1c1nc2ccc(C#CC#Cc3ccc4nc([C@@H]5CCCCN5C(=O)C5CCCC5)[nH]c4c3)cc2[nH]1.

What is the InChIKey of [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone?

The InChIKey is XULGPKWYAOPVHY-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H44N6O2/c47-39(29-13-3-4-14-29)45-23-9-7-17-35(45)37-41-31-21-19-27(25-33(31)43-37)11-1-2-12-28-20-22-32-34(26-28)44-38(42-32)36-18-8-10-24-46(36)40(48)30-15-5-6-16-30/h19-22,25-26,29-30,35-36H,3-10,13-18,23-24H2,(H,41,43)(H,42,44)/t35-,36-/m0/s1.

What are the key properties of [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone?

[(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone has a molecular weight of 640.83 g/mol, XLogP of 7.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 58348635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).