1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one

C38H42N8O4 — CID 58348520

About 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one

1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one (PubChem CID 58348520) has the molecular formula C38H42N8O4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one
• PubChem CID: 58348520
• Molecular Formula: C38H42N8O4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.33
• IUPAC Name: 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one
• SMILES: C[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](C)N5CCCC5=O)[nH]c4c3)cc2[nH]1)N1CCCC1=O
• InChI: InChI=1S/C38H42N8O4/c1-23(43-17-5-9-33(43)47)37(49)45-19-3-7-31(45)35-39-27-15-13-25(21-29(27)41-35)11-12-26-14-16-28-30(22-26)42-36(40-28)32-8-4-20-46(32)38(50)24(2)44-18-6-10-34(44)48/h13-16,21-24,31-32H,3-10,17-20H2,1-2H3,(H,39,41)(H,40,42)/t23-,24-,31-,32-/m0/s1
• InChIKey: GVMJUTQCKZURQI-UDRQUUIHSA-N
• XLogP: 4.19
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one (CID 58348520) is 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one is C[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](C)N5CCCC5=O)[nH]c4c3)cc2[nH]1)N1CCCC1=O.

What is the InChIKey of 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one?

The InChIKey is GVMJUTQCKZURQI-UDRQUUIHSA-N. The full InChI is InChI=1S/C38H42N8O4/c1-23(43-17-5-9-33(43)47)37(49)45-19-3-7-31(45)35-39-27-15-13-25(21-29(27)41-35)11-12-26-14-16-28-30(22-26)42-36(40-28)32-8-4-20-46(32)38(50)24(2)44-18-6-10-34(44)48/h13-16,21-24,31-32H,3-10,17-20H2,1-2H3,(H,39,41)(H,40,42)/t23-,24-,31-,32-/m0/s1.

What are the key properties of 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one?

1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one has a molecular weight of 674.81 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-oxo-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 58348520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).