2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde

C64H75N7O2 — CID 91065330

About 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde

2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde (PubChem CID 91065330) has the molecular formula C64H75N7O2 and a molecular weight of 974.35 g/mol. Its IUPAC name is 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde.

Molecular Properties

• Compound Name: 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde
• PubChem CID: 91065330
• Molecular Formula: C64H75N7O2
• Molecular Weight: 974.35 g/mol
• Exact Mass: 973.60
• IUPAC Name: 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde
• SMILES: CC(C)(C)c1ccc(N2C(c3ccc4nc([C@@H]5CCCN5C(C=O)(c5ccccc5)C5CCCCC5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4[C@@](C=O)(c4ccccc4)C4CCCCC4)[nH]c3c2)cc1
• InChI: InChI=1S/C64H75N7O2/c1-62(2,3)46-30-32-51(33-31-46)71-56(44-28-34-52-54(40-44)67-60(65-52)58-26-16-38-69(58)63(42-72,47-18-8-4-9-19-47)48-20-10-5-11-21-48)36-37-57(71)45-29-35-53-55(41-45)68-61(66-53)59-27-17-39-70(59)64(43-73,49-22-12-6-13-23-49)50-24-14-7-15-25-50/h4,6,8-9,12-13,18-19,22-23,28-35,40-43,48,50,56-59H,5,7,10-11,14-17,20-21,24-27,36-39H2,1-3H3,(H,65,67)(H,66,68)/t56-,57?,58+,59+,63+,64?/m1/s1
• InChIKey: UPECPKNLIJDXRW-AGCZFKSNSA-N
• XLogP: 14.44
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.35
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde?

The IUPAC name of 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde (CID 91065330) is 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde.

What is the SMILES notation for 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde?

The canonical SMILES for 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde is CC(C)(C)c1ccc(N2C(c3ccc4nc([C@@H]5CCCN5C(C=O)(c5ccccc5)C5CCCCC5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4[C@@](C=O)(c4ccccc4)C4CCCCC4)[nH]c3c2)cc1.

What is the InChIKey of 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde?

The InChIKey is UPECPKNLIJDXRW-AGCZFKSNSA-N. The full InChI is InChI=1S/C64H75N7O2/c1-62(2,3)46-30-32-51(33-31-46)71-56(44-28-34-52-54(40-44)67-60(65-52)58-26-16-38-69(58)63(42-72,47-18-8-4-9-19-47)48-20-10-5-11-21-48)36-37-57(71)45-29-35-53-55(41-45)68-61(66-53)59-27-17-39-70(59)64(43-73,49-22-12-6-13-23-49)50-24-14-7-15-25-50/h4,6,8-9,12-13,18-19,22-23,28-35,40-43,48,50,56-59H,5,7,10-11,14-17,20-21,24-27,36-39H2,1-3H3,(H,65,67)(H,66,68)/t56-,57?,58+,59+,63+,64?/m1/s1.

What are the key properties of 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde?

2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde has a molecular weight of 974.35 g/mol, XLogP of 14.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(1R)-1-cyclohexyl-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylacetaldehyde is sourced from PubChem (CID 91065330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).