[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone

C60H67N7O2 — CID 90816776

About [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone

[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone (PubChem CID 90816776) has the molecular formula C60H67N7O2 and a molecular weight of 918.24 g/mol. Its IUPAC name is [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
• PubChem CID: 90816776
• Molecular Formula: C60H67N7O2
• Molecular Weight: 918.24 g/mol
• Exact Mass: 917.54
• IUPAC Name: [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
• SMILES: CC(C)(C)c1ccc(N2C(c3ccc4nc([C@@H]5CCCN5C(=O)C5(c6ccccc6)CCCC5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C(=O)C4(c5ccccc5)CCCC4)[nH]c3c2)cc1
• InChI: InChI=1S/C60H67N7O2/c1-58(2,3)42-24-26-45(27-25-42)67-50(40-22-28-46-48(38-40)63-54(61-46)52-20-14-36-65(52)56(68)59(32-10-11-33-59)43-16-6-4-7-17-43)30-31-51(67)41-23-29-47-49(39-41)64-55(62-47)53-21-15-37-66(53)57(69)60(34-12-13-35-60)44-18-8-5-9-19-44/h4-9,16-19,22-29,38-39,50-53H,10-15,20-21,30-37H2,1-3H3,(H,61,63)(H,62,64)/t50-,51?,52+,53+/m1/s1
• InChIKey: IJKMFRQMHJIUIX-SNVHNMEJSA-N
• XLogP: 13.17
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.24
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone?

The IUPAC name of [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone (CID 90816776) is [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone.

What is the SMILES notation for [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone?

The canonical SMILES for [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone is CC(C)(C)c1ccc(N2C(c3ccc4nc([C@@H]5CCCN5C(=O)C5(c6ccccc6)CCCC5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C(=O)C4(c5ccccc5)CCCC4)[nH]c3c2)cc1.

What is the InChIKey of [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone?

The InChIKey is IJKMFRQMHJIUIX-SNVHNMEJSA-N. The full InChI is InChI=1S/C60H67N7O2/c1-58(2,3)42-24-26-45(27-25-42)67-50(40-22-28-46-48(38-40)63-54(61-46)52-20-14-36-65(52)56(68)59(32-10-11-33-59)43-16-6-4-7-17-43)30-31-51(67)41-23-29-47-49(39-41)64-55(62-47)53-21-15-37-66(53)57(69)60(34-12-13-35-60)44-18-8-5-9-19-44/h4-9,16-19,22-29,38-39,50-53H,10-15,20-21,30-37H2,1-3H3,(H,61,63)(H,62,64)/t50-,51?,52+,53+/m1/s1.

What are the key properties of [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone?

[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone has a molecular weight of 918.24 g/mol, XLogP of 13.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone is sourced from PubChem (CID 90816776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).